Summary

IMPPAT Phytochemical identifier: IMPHY009086

Phytochemical name: Urospermal A

Synonymous chemical names:
urospermal a

External chemical identifiers:
CID:14287067, ZINC:ZINC000100062446, MolPort-001-742-458

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Chemical structure information

SMILES:
OC/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=CCC1)/C=O)O

InChI:
InChI=1S/C15H18O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,12-14,17-18H,1-2,4-5,8H2/b10-3+,11-6-/t12-,13+,14+/m0/s1

InChIKey:
CVISOHZWXIVDFN-SLQKEEQISA-N

DeepSMILES:
OC/C=C[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=CCC%13)))/C=O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.395

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Chemical structure download