Summary

IMPPAT Phytochemical identifier: IMPHY008375

Phytochemical name: Nobilomethylene

Synonymous chemical names:
nobilomethylene

External chemical identifiers:
CID:11064768, ZINC:ZINC000034624902

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H]([C@H]1[C@@H]1CCC(=C)[C@@]1(C2=O)C)C(C)C

InChI:
InChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11+,12+,15-/m0/s1

InChIKey:
AFKMPTKEDFWMES-RSPOJEKHSA-N

DeepSMILES:
O=CO[C@@H][C@H][C@H]5[C@@H]CCC=C)[C@@]5C9=O))C)))))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CC(OC3=O)C(=O)C12

Scaffold Graph/Node level:
CC1CCC2C3CC(OC3O)C(O)C12

Scaffold Graph level:
CC1CC2CC1C1CCC(C)C1C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 2.898

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Chemical structure download