Summary

IMPPAT Phytochemical identifier: IMPHY007185

Phytochemical name: Ovatodiolide

Synonymous chemical names:
ovatodiolide

External chemical identifiers:
CID:6451060, ChEMBL:CHEMBL470287, ZINC:ZINC000033985666, SureChEMBL:SCHEMBL14704328

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Chemical structure information

SMILES:
C/C/1=CCCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C

InChI:
InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1

InChIKey:
KTYZKXFERQUCPX-XGKXUXTPSA-N

DeepSMILES:
C/C=CCCC=C[C@H]OC5=O)))C/C=C/[C@H][C@H]CC%14))C=C)C=O)O5))))))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CC1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCC3C=C(CCC=CCCC12)C(=O)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCCC3CC(CCCCCCC21)C(O)O3

Scaffold Graph level:
CC1CC2CCCC3CC(C)C(C)C3CCCCCCC1C2

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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: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 3.226

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Chemical structure download