Summary

IMPPAT Phytochemical identifier: IMPHY012926

Phytochemical name: Hydroxyisonobilin

Synonymous chemical names:
hydroxyisonobilin

External chemical identifiers:
CID:6438562, ChEMBL:CHEMBL506067, ChEBI:175649

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1CC(=C)C(O)CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)C

InChI:
InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6+,12-8+

InChIKey:
SDFKKMBWIQKUOQ-ANGAUAEMSA-N

DeepSMILES:
C/C=C/C=O)OCCC=C)CO)CC/C=C/CC%10C=C)C=O)O5))))))/C))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC2OC(=O)C(=C)C2CC1

Scaffold Graph/Node level:
CC1CCCCCC2OC(O)C(C)C2CC1

Scaffold Graph level:
CC1CCCCCC2CC(C)C(C)C2CC1

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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: 3.373

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Chemical structure download