Summary

IMPPAT Phytochemical identifier: IMPHY009087

Phytochemical name: [(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

Synonymous chemical names:
urospermal a-15-o-acetate

External chemical identifiers:
CID:71598119

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Chemical structure information

SMILES:
O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/COC(=O)C

InChI:
InChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4+,13-7-/t14-,15-,16-/m1/s1

InChIKey:
JUPBOGOLFJPVQW-LYSUYQRBSA-N

DeepSMILES:
O=C/C=C/CC/C=C/[C@@H][C@@H][C@@H]C%10)O))C=C)C=O)O5))))))/COC=O)C

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

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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: 3.063

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Chemical structure download