Summary

IMPPAT Phytochemical identifier: IMPHY001524

Phytochemical name: euphoscopin C

Synonymous chemical names:
euphoscopin c

External chemical identifiers:
CID:15628016, ChEMBL:CHEMBL506068, ZINC:ZINC000049898234

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Chemical structure information

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

InChI:
InChI=1S/C38H44O9/c1-23-18-19-37(6,7)32(41)21-31(45-35(42)28-14-10-8-11-15-28)24(2)20-30-33(46-36(43)29-16-12-9-13-17-29)25(3)22-38(30,47-27(5)40)34(23)44-26(4)39/h8-20,23,25,30-31,33-34H,21-22H2,1-7H3/b19-18+,24-20+/t23-,25-,30+,31-,33+,34-,38-/m1/s1

InChIKey:
ZMQZEEAERZPRGX-CFAJCEJWSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]C)/C=C/CC)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)cccccc6

Functional groups:
C/C(C)=CC, C/C=C/C, 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=CC(OC(=O)c2ccccc2)C1

Scaffold Graph/Node level:
OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCC(OC(O)C2CCCCC2)C1

Scaffold Graph level:
CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCC(CC(C)C2CCCCC2)C1

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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: 2.079

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Chemical structure download