Summary

IMPPAT Phytochemical identifier: IMPHY004018

Phytochemical name: 3-Epinobilin

Synonymous chemical names:
3-epinobilin, epinobilin, 3-

External chemical identifiers:
CID:131752037, ChEBI:175404

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Chemical structure information

SMILES:
C/C=C(C(=O)OC1C/C(=C/CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)/C)/C

InChI:
InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+

InChIKey:
QFINJHBXXJQKPB-QLDBJWRKSA-N

DeepSMILES:
C/C=CC=O)OCC/C=C/CC/C=C/CC%10C=C)C=O)O5))))))/C))O))))/C))))))/C

Functional groups:
C/C=C(/C)C, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.474

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Chemical structure download