Summary

IMPPAT Phytochemical identifier: IMPHY014473

Phytochemical name: N,alpha-L-rhamnopyranosyl vincosamide

Synonymous chemical names:
n,alpha-l-rhamnopyranosyl vincosamide

External chemical identifiers:
CID:71717770, ChEMBL:CHEMBL2348849, ZINC:ZINC000095603847

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@H]2N(C3=O)CCc3c2n(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H40N2O13/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)34(22)47-32-28(41)25(38)23(36)13(2)44-32)8-9-33(20)29(42)18(17)12-43-30(14)46-31-27(40)26(39)24(37)21(11-35)45-31/h3-7,12-14,17,20-21,23-28,30-32,35-41H,1,8-11H2,2H3/t13-,14+,17-,20+,21+,23-,24+,25+,26-,27+,28+,30-,31-,32-/m0/s1

InChIKey:
UYZWETYQWXDQOM-VPUABCQISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@H]NC6=O))CCcc6nO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))cc5cccc6))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=CC, CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO, cn(c)O[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=COC(OC3CCCCO3)CC2CC2c3c(c4ccccc4n3OC3CCCCO3)CCN12

Scaffold Graph/Node level:
OC1C2COC(OC3CCCCO3)CC2CC2C3C(CCN12)C1CCCCC1N3OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC2C1CCC1C3CCCCC3C(CC3CCCCC3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.813

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Chemical structure download