Summary

SMILES: C=C[C@H]1C(OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)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: BCYNGTTVQNJTCV-ICGHPWGDSA-N
DeepSMILES: C=C[C@H]COC=C[C@H]6C[C@H]NC6=O))CCcc6ccO)cc6)OC))))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12
Scaffold Graph/Node level: OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12
Scaffold Graph level: CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12
Functional groups: C=CC; CO; CN(C)C(=O)C1=COC(O[C@@H](C)OC)CC1; cO; cOC

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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

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Synonymous chemical names:
alangiside

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External chemical identifiers:
CID:CID_44143717; ChEMBL:CHEMBL2138751

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Chemical structure download