Summary

IMPPAT Phytochemical identifier: IMPHY011668

Phytochemical name: beta-Santalene

Synonymous chemical names:
beta santalene, beta-santalene, β-santalene

External chemical identifiers:
CID:10889018, ChEBI:10440, ZINC:ZINC000070455029, SureChEMBL:SCHEMBL19327397

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1

InChIKey:
PGBNIHXXFQBCPU-ILXRZTDVSA-N

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

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

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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: Sesquiterpenoids

NP Classifier Class: Santalane sesquiterpenoids

NP-Likeness score: 3.341

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Chemical structure download