Summary

IMPPAT Phytochemical identifier: IMPHY007388

Phytochemical name: Euphoscopin B

Synonymous chemical names:
euphoscopin b

External chemical identifiers:
CID:90477420

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Chemical structure information

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

InChI:
InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26+,27-,29+,30-,33-/m1/s1

InChIKey:
JDXJTMWWGZXTGE-FVSNMVKCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CCC1

Scaffold Graph/Node level:
OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCCC1

Scaffold Graph level:
CC1CCCCCC2CCC(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: 2.372

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Chemical structure download