Summary
IMPPAT Phytochemical identifier: IMPHY014055
Phytochemical name: Cycloolivil
Synonymous chemical names:cycloolivil
External chemical identifiers:CID:5316262, ChEMBL:CHEMBL516536, ChEBI:167779, ZINC:ZINC000001668769, SureChEMBL:SCHEMBL2902615, MolPort-001-741-557
Chemical structure information
SMILES:
COc1cc2C[C@@](O)(CO)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)COInChI:
InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1InChIKey:
KCIQZCNOUZCRGH-VOBQZIQPSA-NDeepSMILES:
COcccC[C@@]O)CO))[C@@H][C@H]c6cc%10O))))cccccc6)OC)))O))))))COFunctional groups:
CO, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Aryltetralin lignans
ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
NP-Likeness score: 1.751
Chemical structure download
