Summary

IMPPAT Phytochemical identifier: IMPHY004049

Phytochemical name: alpha-Santalol

Synonymous chemical names:
( z )-α- santalol, (z)-alpha-santalol, (z)-α-santalol, alpha santalol, alpha-santalol, α-santalol, α-santalol b, α-z-santalol

External chemical identifiers:
CID:11085337, ChEMBL:CHEMBL512210, ZINC:ZINC000087496269, FDASRS:15X09F2755

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Chemical structure information

SMILES:
OC/C(=CCC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C

InChI:
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1

InChIKey:
PDEQKAVEYSOLJX-RQGDDBKYSA-N

DeepSMILES:
OC/C=CCC[C@]C)CC[C@@H]C5C)[C@@H]3C6))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3C1C3C2

Scaffold Graph/Node level:
C1C2CC3C1C3C2

Scaffold Graph level:
C1C2CC3C1C3C2

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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, Monoterpenoids

NP Classifier Class: Camphane monoterpenoids, Santalane sesquiterpenoids

NP-Likeness score: 3.408

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Chemical structure download