Summary

IMPPAT Phytochemical identifier: IMPHY001318

Phytochemical name: Demethylalangiside

Synonymous chemical names:
demethylalangiside

External chemical identifiers:
CID:443418, ChEBI:4394, ZINC:ZINC000004102222

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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(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1

InChIKey:
ODZVWJRTEQQVCO-RJRDEGSCSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccO)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

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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: 2.48

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Chemical structure download