Summary
IMPPAT Phytochemical identifier: IMPHY002718
Phytochemical name: Villinol
Synonymous chemical names:villinol
External chemical identifiers:CID:14427377, ChEBI:169142
Chemical structure information
SMILES:
COC1Oc2cc(OC)c(cc2-c2c1oc1c3CC(Oc3cc(c1c2=O)O)C(=C)C)OCInChI:
InChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3InChIKey:
GMVHFTVCPPCMGW-UHFFFAOYSA-NDeepSMILES:
COCOcccOC))ccc6-cc%10occCCOc5ccc9c%13=O)))O)))))C=C)C)))))))))))OCFunctional groups:
C=C(C)C, c=O, cO, cOC, cOC(c)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Rotenoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Rotenoids
NP-Likeness score: 2.231
Chemical structure download
