Summary

IMPPAT Phytochemical identifier: IMPHY014589

Phytochemical name: 11beta,13-Dihydrourospermal A

Synonymous chemical names:
11beta,13-dihydrourospermal a

External chemical identifiers:
CID:101665849

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Chemical structure information

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

InChI:
InChI=1S/C15H20O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,9,12-14,17-18H,2,4-5,8H2,1H3/b10-3+,11-6+/t9-,12-,13+,14+/m0/s1

InChIKey:
HOSMFPQDFZLVEZ-ODVDRCMSSA-N

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

Functional groups:
C/C(C)=CC, C/C=C(C)C=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1

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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: 3.357

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Chemical structure download