Summary

IMPPAT Phytochemical identifier: IMPHY007840

Phytochemical name: Spathulenol

Synonymous chemical names:
(+) spathulenol, (+)-spathulenol, spa thulenol, spanthulenol, spathulenol, spathulenol,(+)-, spathulenolb, spathulenolti, spathuneol, sphatulenol

External chemical identifiers:
CID:92231, ChEMBL:CHEMBL518542, ChEBI:132824, ZINC:ZINC000005765855, FDASRS:7XV9L96SJJ, SureChEMBL:SCHEMBL309962, MolPort-039-338-372

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C

InChI:
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1

InChIKey:
FRMCCTDTYSRUBE-BGPZULBFSA-N

DeepSMILES:
C=CCC[C@@H][C@H][C@H][C@H]7CC[C@]5C)O))))))C3C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2CC2C2CCCC12

Scaffold Graph level:
CC1CCC2CC2C2CCCC12

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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: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.307

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Chemical structure download