Summary

IMPPAT Phytochemical identifier: IMPHY005973

Phytochemical name: 3-O-Demethyl-2-O-methylalangiside

Synonymous chemical names:
3-o-dimethyl-2-o-methylalangiside

External chemical identifiers:
CID:56589461, ZINC:ZINC000199749975

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(OC)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-18(33-2)17(28)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1

InChIKey:
UMQSGTQSQZGJOG-MDXCLUIBSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccOC))cc6)O)))))))))))))))O[C@@H]O[C@H]CO))[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, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12

Scaffold Graph/Node level:
OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 2.426

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Chemical structure download