Summary

IMPPAT Phytochemical identifier: IMPHY002990

Phytochemical name: Rocaglaol

Synonymous chemical names:
rocaglaol

External chemical identifiers:
CID:393602, ChEMBL:CHEMBL468454, ZINC:ZINC000003951623, SureChEMBL:SCHEMBL750024, MolPort-035-706-118

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Chemical structure information

SMILES:
COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC

InChI:
InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1

InChIKey:
RRVZOJQBRVGMMK-HCBGRYSISA-N

DeepSMILES:
COcccccc6))[C@@]Occ[C@]5O)[C@@H]C[C@H]8cccccc6))))))))O)))cOC))ccc6)OC

Functional groups:
CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

ClassyFire Subclass: Flavaglines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.509

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Chemical structure download