Summary

IMPPAT Phytochemical identifier: IMPHY012482

Phytochemical name: Ivalbin

Synonymous chemical names:
ivalbin

External chemical identifiers:
CID:286755, ChEMBL:CHEMBL1978414

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Chemical structure information

SMILES:
CC(CC(C1=CCC2C(CC1C)OC(=O)C2=C)O)O

InChI:
InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3

InChIKey:
TVKYSIIBPQZNFW-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CCCCCC7C)))OC=O)C5=C)))))))))O)))O

Functional groups:
C=C1CCOC1=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCC21

Scaffold Graph level:
CC1CC2CCCCCC2C1C

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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: 2.751

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Chemical structure download