Summary

IMPPAT Phytochemical identifier: IMPHY013192

Phytochemical name: Volubinol

Synonymous chemical names:
volubinol

External chemical identifiers:
CID:14283884

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Chemical structure information

SMILES:
OCC(C1Oc2c(C1)c1OC3COc4c(C3(C(=O)c1cc2)O)cc(c(c4)O)OC)C

InChI:
InChI=1S/C22H22O8/c1-10(8-23)16-5-12-15(29-16)4-3-11-20(12)30-19-9-28-17-7-14(24)18(27-2)6-13(17)22(19,26)21(11)25/h3-4,6-7,10,16,19,23-24,26H,5,8-9H2,1-2H3

InChIKey:
DPDXNBBSGYDSMO-UHFFFAOYSA-N

DeepSMILES:
OCCCOccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)O))OC)))))))))))))))C

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.399

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Chemical structure download