Summary

IMPPAT Phytochemical identifier: IMPHY013136

Phytochemical name: Agehoustin E

Synonymous chemical names:
agehoustin e

External chemical identifiers:
CID:13939319, ChEMBL:CHEMBL77433

---

Chemical structure information

SMILES:
COc1cc(OC)c(cc1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)OC

InChI:
InChI=1S/C21H22O9/c1-24-12-9-15(26-3)14(25-2)7-10(12)13-8-11(22)16-17(23)19(27-4)21(29-6)20(28-5)18(16)30-13/h7-9,23H,1-6H3

InChIKey:
WEZNCEOIPZBRTB-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6ccc=O)cco6)cOC))ccc6O))OC)))OC)))))))))))OC

Functional groups:
c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.124

---

Chemical structure download