Summary

IMPPAT Phytochemical identifier: IMPHY000592

Phytochemical name: Exostemin

Synonymous chemical names:
exostemin

External chemical identifiers:
CID:10471697, ZINC:ZINC000014811481

---

Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)oc2c1c(OC)cc(c2O)OC

InChI:
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-8-15(19)24-18-16(12)13(22-2)9-14(23-3)17(18)20/h4-9,20H,1-3H3

InChIKey:
NBXASEHAOQMXCJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)occ6cOC))ccc6O))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.741

---

Chemical structure download