Summary

IMPPAT Phytochemical identifier: IMPHY004678

Phytochemical name: Casbene

Synonymous chemical names:
casbene

External chemical identifiers:
CID:5280437, ChEBI:17695

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Chemical structure information

SMILES:
C/C/1=CCC/C(=C/CC/C(=C/C2C(CC1)C2(C)C)/C)/C

InChI:
InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+

InChIKey:
ZJMVJDFTNPZVMB-QOCMWZQCSA-N

DeepSMILES:
C/C=CCC/C=C/CC/C=C/CCCC%14))C3C)C)))))/C)))))/C

Functional groups:
C/C=C(/C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CC2CC2CCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCC2CC2CCCCC1

Scaffold Graph level:
C1CCCCCCC2CC2CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Casbane diterpenoids

NP-Likeness score: 2.402

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Chemical structure download