Summary

IMPPAT Phytochemical identifier: IMPHY008113

Phytochemical name: Euphoscopin E

Synonymous chemical names:
euphoscopin e

External chemical identifiers:
CID:101831566

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Chemical structure information

SMILES:
CC(=O)O[C@]12C[C@H]([C@@H]([C@@H]1/C=C(/C)[C@H](O)CC(=O)C(/C=C[C@H](C2=O)C)(C)C)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C29H36O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25,31H,15-16H2,1-6H3/b13-12-,18-14-/t17-,19-,22+,23-,25+,29-/m1/s1

InChIKey:
YDIBJNYWGGQDRW-WEJOUWBKSA-N

DeepSMILES:
CC=O)O[C@]C[C@H][C@@H][C@@H]5/C=C/C)[C@H]O)CC=O)C/C=C[C@H]C%15=O))C))))C)C))))))))OC=O)cccccc6)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCC(=O)C2CCC(OC(=O)c3ccccc3)C2C=CCC1

Scaffold Graph/Node level:
OC1CCCCC(O)C2CCC(OC(O)C3CCCCC3)C2CCCC1

Scaffold Graph level:
CC1CCCCC(C)C2CCC(CC(C)C3CCCCC3)C2CCCC1

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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: 2.61

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Chemical structure download