VITISIN A

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Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XAXVWWYPKOGXSY-DBHYGPPCSA-N
Smiles Oc1ccc(cc1)[C@H]2Oc3cc(O)cc(\C=C\c4ccc(O)c(c4)[C@@H]5[C@@H](c6ccc(O)cc6)c7c(O)cc(O)cc7[C@@H]8[C@H](Oc9cc(O)cc5c89)c%10ccc(O)cc%10)c3[C@@H]2c%11cc(O)cc(O)c%11
InChI
InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H42O12
Molecular Weight 906.93
AlogP 10.61
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 7.0
Polar Surface Area 220.75
Molecular species NEUTRAL
Aromatic Rings 8.0
Heavy Atoms 68.0

Cross References

Resources Reference
ChEMBL CHEMBL507409
PubChem 16131430
SureChEMBL SCHEMBL13241392
CONTENTS