Summary

IMPPAT Phytochemical identifier: IMPHY003778

Phytochemical name: Anisomelolide

Synonymous chemical names:
anisomelode, anisomelolide

External chemical identifiers:
CID:10336764, ZINC:ZINC000031165530, SureChEMBL:SCHEMBL16919806

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Chemical structure information

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

InChI:
InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18+/m1/s1

InChIKey:
SORYERHBQFTRIK-PUWPUPSASA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCCCCCC2C1C

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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: 2.759

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Chemical structure download