Summary

IMPPAT Phytochemical identifier: IMPHY014217

Phytochemical name: alpha-Costal

Synonymous chemical names:
(+)α-costol, (-)α-costal

External chemical identifiers:
CID:11345005, ZINC:ZINC000015206891

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Chemical structure information

SMILES:
O=CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=CCC2)C)C

InChI:
InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3/t13-,14+,15-/m1/s1

InChIKey:
NNWMSIPNQKPGRM-QLFBSQMISA-N

DeepSMILES:
O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=CCC6)))C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.428

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Chemical structure download