Summary

IMPPAT Phytochemical identifier: IMPHY003023

Phytochemical name: Coronopilin

Synonymous chemical names:
coronopilin

External chemical identifiers:
CID:257278, ChEMBL:CHEMBL248564, ChEBI:3888, ZINC:ZINC000004026171, SureChEMBL:SCHEMBL8422737

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C

InChI:
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1

InChIKey:
GEUJJEYGSRWXPC-JISBIHODSA-N

DeepSMILES:
O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C

Functional groups:
C=C1CCOC1=O, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCC(=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CCC(O)C12

Scaffold Graph level:
CC1CC2C(CCCC3CCC(C)C32)C1C

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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: Guaiane sesquiterpenoids, Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.656

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Chemical structure download