Mrv0541 05061310212D          

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M  END
> <DATABASE_ID>
CHEM031649

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+

> <INCHI_KEY>
JLNNCTXIJCCWSU-YCRREMRBSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.778

> <EXACT_MASS>
974.196431516

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
92.007832097995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
-0.06680495400000001

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9809189467141697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4639881103188728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
411.1800000000001

> <JCHEM_REFRACTIVITY>
217.2300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide

$$$$