Mrv0541 02241208222D          

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M  END
> <DATABASE_ID>
CHEM033039

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C3OC(C(CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2

> <INCHI_KEY>
SKYSKYXPHIEIOH-UHFFFAOYSA-N

> <FORMULA>
C44H36O22

> <MOLECULAR_WEIGHT>
916.7434

> <EXACT_MASS>
916.169822836

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.96069906587793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
5.932347160000001

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.284579538889313

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.756914816464252

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489223360907625

> <JCHEM_POLAR_SURFACE_AREA>
405.74000000000007

> <JCHEM_REFRACTIVITY>
224.57070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Assamicain A

> <CAS>
121795-66-2

> <SYNONYMS>
Assamicain B

$$$$