Summary

IMPPAT Phytochemical identifier: IMPHY000496

Phytochemical name: Andrographidine B

Synonymous chemical names:
andrographidine b

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1

InChIKey:
JCUIPEIMZRLNKQ-BSTKLLGTSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))ccc=O)cco6)cOC))ccc6O)))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12

---

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: Flavones

NP-Likeness score: 1.883

---

Chemical structure download