Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017964

Phytochemical name: neo-Thujan-3-ol

Synonymous chemical names:
neo-Thujan-3-ol

External chemical identifiers:
CID:CID_12304608

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C

InChI:
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-,10+/m0/s1

InChIKey:
DZVXRFMREAADPP-AATLWQCWSA-N

DeepSMILES:
O[C@H]C[C@@][C@H][C@@H]5C))C3))CC)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: Thujane monoterpenoids

NP-Likeness score: 2.893

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Chemical structure download