Summary

IMPPAT Phytochemical identifier: IMPHY008096

Phytochemical name: Eremanthin

Synonymous chemical names:
eremanthin

External chemical identifiers:
CID:100572, ChEMBL:CHEMBL451364, ChEBI:4815, SureChEMBL:SCHEMBL9516039

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C

InChI:
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1

InChIKey:
BWRZDLYJNURUHS-XUXIUFHCSA-N

DeepSMILES:
C=CC=O)O[C@H][C@H]5CC=C[C@H][C@@H]7C=C)CC5)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CC=CC1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2CCCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCCC3CCC(C)C32)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.364

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Chemical structure download