Summary

IMPPAT Phytochemical identifier: IMPHY005400

Phytochemical name: Sclareol

Synonymous chemical names:
labd-14-ene-8,13-diol, sclareol

External chemical identifiers:
CID:163263, ChEMBL:CHEMBL294740, ChEBI:9053, ZINC:ZINC000003881344, FDASRS:B607NP0Q8Y, SureChEMBL:SCHEMBL873931, MolPort-009-765-555

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Chemical structure information

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

InChI:
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

InChIKey:
XVULBTBTFGYVRC-HHUCQEJWSA-N

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

Functional groups:
C=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 3.071

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Chemical structure download