Summary

IMPPAT Phytochemical identifier: IMPHY011220

Phytochemical name: Vincoside

Synonymous chemical names:
vincoside

External chemical identifiers:
CID:101289755, ZINC:ZINC000085606810

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@H]2NCCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19-,20-,22-,23+,24-,26+,27+/m1/s1

InChIKey:
XBAMJZTXGWPTRM-KTSWSYMLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=CC, CNC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 2.186

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Chemical structure download