Summary

IMPPAT Phytochemical identifier: IMPHY009687

Phytochemical name: Sclarene

Synonymous chemical names:
sclarene

External chemical identifiers:
CID:11323257, ChEBI:64281, FDASRS:95E3AV9Y7E, SureChEMBL:SCHEMBL873646

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Chemical structure information

SMILES:
C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI:
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1

InChIKey:
KYLKKZSVPLUGCC-CMKODMSKSA-N

DeepSMILES:
C=CC=C)CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.319

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Chemical structure download