Summary

IMPPAT Phytochemical identifier: IMPHY004508

Phytochemical name: (1S,2S,4S)-4-Isopropyl-1-methylcyclohexane-1,2,4-triol

Synonymous chemical names:
(1s,2s,4s)-trihydroxy-p-menthane, mullilam diol

External chemical identifiers:
CID:5326310, ZINC:ZINC000014588522, MolPort-035-706-110

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Chemical structure information

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

InChI:
InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

InChIKey:
RKROZYQLIWCOBD-GUBZILKMSA-N

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

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.601

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Chemical structure download