Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007734

Phytochemical name: Thujopsan-2alpha-ol

Synonymous chemical names:
(1aR,2S,4aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol, thujopsan-2alpha-ol

External chemical identifiers:
CID:CID_101696499

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Chemical structure information

SMILES:
C[C@]1(O)CC[C@]2(C3([C@H]1C3)C(C)(C)CCC2)C

InChI:
InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15?/m0/s1

InChIKey:
YTLMZAPWDFQBAI-YMYGFNRBSA-N

DeepSMILES:
C[C@]O)CC[C@]C[C@H]6C3))CC)C)CCC6)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC2CCCC3C1

Scaffold Graph/Node level:
C1CCC23CC2CCCC3C1

Scaffold Graph level:
C1CCC23CC2CCCC3C1

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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: Thujopsane sesquiterpenoids

NP-Likeness score: 2.757

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Chemical structure download