Summary

IMPPAT Phytochemical identifier: IMPHY013039

Phytochemical name: alpha-Biotol

Synonymous chemical names:
alpha-biotol

External chemical identifiers:
CID:11063977, ZINC:ZINC000034623505

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Chemical structure information

SMILES:
O[C@H]1C[C@H]([C@]23[C@@H]1C(C)(C)[C@@H](C3)C(=CC2)C)C

InChI:
InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15+/m1/s1

InChIKey:
OBSHMGYCMVPNRU-MCZMQQNQSA-N

DeepSMILES:
O[C@H]C[C@H][C@@][C@@H]5CC)C)[C@@H]C5)C=CC7))C))))))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.643

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Chemical structure download