Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003243

Phytochemical name: Selina-4,11-dien-14-oic acid

Synonymous chemical names:
selina-4,11-dien-14-olc acid

External chemical identifiers:
CID:CID_6431310, ZINC:ZINC000015206243

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Chemical structure information

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

InChI:
InChI=1S/C15H22O2/c1-10(2)11-6-8-15(3)7-4-5-12(14(16)17)13(15)9-11/h11H,1,4-9H2,2-3H3,(H,16,17)/t11-,15-/m1/s1

InChIKey:
UPRJMZGSOCQFML-IAQYHMDHSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@@]C=CCCC6)))C=O)O)))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

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: 2.585

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Chemical structure download