Summary

IMPPAT Phytochemical identifier: IMPHY008099

Phytochemical name: euphornin B

Synonymous chemical names:
euphornin b

External chemical identifiers:
CID:21771753, ChEMBL:CHEMBL463643, ZINC:ZINC000101577365

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C

InChI:
InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1

InChIKey:
STETZDTWJFKIHV-OWVGVDTNSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]C)/C=C/CC)C)[C@H]O)C[C@H]/C=C/[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Jatrophane diterpenoids

NP-Likeness score: 2.506

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Chemical structure download