Summary

IMPPAT Phytochemical identifier: IMPHY006021

Phytochemical name: trans-beta-Santalol

Synonymous chemical names:
(e)-β-santalol, trans-beta-santalol

External chemical identifiers:
CID:6450269, ZINC:ZINC000033985315, SureChEMBL:SCHEMBL6512180

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Chemical structure information

SMILES:
OC/C(=C/CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C

InChI:
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15+/m1/s1

InChIKey:
OJYKYCDSGQGTRJ-BFONTGBQSA-N

DeepSMILES:
OC/C=C/CC[C@]C)[C@H]CC[C@@H]C6=C))C5)))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC1C2

Scaffold Graph/Node level:
CC1CC2CCC1C2

Scaffold Graph level:
CC1CC2CCC1C2

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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: Monoterpenoids

NP Classifier Class: Camphane monoterpenoids

NP-Likeness score: 3.634

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Chemical structure download