Summary

IMPPAT Phytochemical identifier: IMPHY002527

Phytochemical name: Andrographidin A

Synonymous chemical names:
andrographidine a

External chemical identifiers:
CID:13963762, ZINC:ZINC000033831936, FDASRS:KD098V596T, MolPort-046-861-458

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)C[C@H](O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1

InChIKey:
HTJQSWAVTHDBPX-PHKHNSMASA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6C=O)C[C@H]O6)cccccc6)))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(C)=O, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.979

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Chemical structure download