Summary

IMPPAT Phytochemical identifier: IMPHY006624

Phytochemical name: Pluviatilol

Synonymous chemical names:
pluviatilol

External chemical identifiers:
CID:70695727, ChEMBL:CHEMBL2011539, ZINC:ZINC000043510206

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1

InChIKey:
VBIRCRCPHNUJAS-FQZPYLGXSA-N

DeepSMILES:
COcccccc6O))))[C@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCC5CCCC5C4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.071

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Chemical structure download