Summary

IMPPAT Phytochemical identifier: IMPHY002789

Phytochemical name: Euphornin

Synonymous chemical names:
euphornin

External chemical identifiers:
CID:14489120, ChEMBL:CHEMBL499921, ZINC:ZINC000101669329, MolPort-027-853-570

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)C)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/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1

InChIKey:
BRVXVMOWTHQKHC-LKCWGRRXSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]C)/C=C/CC)C)[C@H]OC=O)C)))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: 2.383

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Chemical structure download