Summary

IMPPAT Phytochemical identifier: IMPHY000483

Phytochemical name: Andrographidine D

Synonymous chemical names:
andrographidine d

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2cccc(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1

InChIKey:
PPQXLPYIRAWACL-PKPXASJOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6OC)))OC))))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12

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

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

---

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: 1.596

---

Chemical structure download