Summary
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)OInChI: 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/s1InChIKey: 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
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
Functional groups: CO; cC(C)=O; cOC; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavanones
Synonymous chemical names:andrographidine a
External chemical identifiers:CID:13963762; ZINC:ZINC000033831936; FDASRS:KD098V596T; MolPort-046-861-458
Chemical structure download