Summary

IMPPAT Phytochemical identifier: IMPHY005588

Phytochemical name: Neocembrene

Synonymous chemical names:
cembrene a, cembrene-a, neocembrened

External chemical identifiers:
CID:5281384, ChEMBL:CHEMBL518765, ChEBI:82800, FDASRS:2WGK4P4230, SureChEMBL:SCHEMBL2041140

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Chemical structure information

SMILES:
C/C/1=CC[C@@H](CC/C(=C/CC/C(=C/CC1)/C)/C)C(=C)C

InChI:
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1

InChIKey:
VWSPQDDPRITBAM-KPGNMOGWSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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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: Cembrane diterpenoids

NP-Likeness score: 1.663

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Chemical structure download