Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:31:48 UTC |
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Update Date | 2016-11-09 01:20:45 UTC |
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Accession Number | CHEM032585 |
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Identification |
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Common Name | Heterophylliin B |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(10S,11R,12S,13R,15S)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid | Generator | (10S,11R,12S,13R,15S)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C82H56O52 |
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Average Molecular Mass | 1873.298 g/mol |
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Monoisotopic Mass | 1872.174 g/mol |
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CAS Registry Number | 135329-62-3 |
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IUPAC Name | (10S,11R,12S,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate |
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Traditional Name | (10S,11R,12S,13R,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(11S,12S)-12-[(14S,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate |
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SMILES | [H][C@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@]1([H])[C@@]([H])(O)C4=C(O)C(O)=C3O)O2 |
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InChI Identifier | InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m0/s1 |
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InChI Key | BHQDJISOPBGAEN-JJAANAJGSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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