Summary

IMPPAT Phytochemical identifier: IMPHY001393

Phytochemical name: Andrographiside

Synonymous chemical names:
andrographiside

External chemical identifiers:
CID:44593583, ChEMBL:CHEMBL519275, ZINC:ZINC000042878570, MolPort-005-944-954

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1

InChIKey:
VUEPOIYXKZTLMD-ANZZXSATSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6C/C=C[C@H]O)COC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C1CCOC1=O, C=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(COC3CCCCO3)CCCC2C1CC=C1CCOC1=O

Scaffold Graph/Node level:
CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12

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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: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.12

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Chemical structure download