Summary

IMPPAT Phytochemical identifier: IMPHY014277

Phytochemical name: 2beta-Hydroxycoronopilin

Synonymous chemical names:
2beta-hydroxycoronopilin

External chemical identifiers:
CID:13967192, ChEMBL:CHEMBL561084, ZINC:ZINC000031821160

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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)C[C@H]1O)O)C

InChI:
InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9,11-12,17,19H,2,4-6H2,1,3H3/t7-,9-,11+,12+,14-,15-/m0/s1

InChIKey:
YAPWFHYBVVSYKK-PUUYIXGTSA-N

DeepSMILES:
O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)C[C@H]5O)))))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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.53

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Chemical structure download