Summary

IMPPAT Phytochemical identifier: IMPHY011717

Phytochemical name: (1S,4aR,7R,8aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol

Synonymous chemical names:
4-epicryptomeridiol

External chemical identifiers:
CID:11184061, ZINC:ZINC000008299127

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CCC2)C)(O)C

InChI:
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15+/m1/s1

InChIKey:
LKKDASYGWYYFIK-GBOPCIDUSA-N

DeepSMILES:
CC[C@@H]CC[C@@][C@@H]C6)[C@@]C)O)CCC6)))))C)))))O)C

Functional groups:
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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.848

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Chemical structure download