Summary

IMPPAT Phytochemical identifier: IMPHY000975

Phytochemical name: Lubimin

Synonymous chemical names:
lubimin, phytoalexin (lubimin)

External chemical identifiers:
CID:442383, ChEMBL:CHEMBL2270658, ChEBI:27774, FDASRS:SIC6883O43, SureChEMBL:SCHEMBL1835086

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Chemical structure information

SMILES:
O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C

InChI:
InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1

InChIKey:
CEVNHRPKRNTGKO-ZSAUSMIDSA-N

DeepSMILES:
O=C[C@H]C[C@@H]O)C[C@H][C@@]6CC[C@H]C5)C=C)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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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: Spirovetivane sesquiterpenoids

NP-Likeness score: 3.083

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Chemical structure download