Summary

IMPPAT Phytochemical identifier: IMPHY014098

Phytochemical name: 9H-Xanthen-9-one, 1-hydroxy-3,5,6-trimethoxy-

Synonymous chemical names:
1-hydroxy-3,5,6-trimethoxyxanthone

External chemical identifiers:
CID:5378599, SureChEMBL:SCHEMBL7933844

---

Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)OC

InChI:
InChI=1S/C16H14O6/c1-19-8-6-10(17)13-12(7-8)22-15-9(14(13)18)4-5-11(20-2)16(15)21-3/h4-7,17H,1-3H3

InChIKey:
MNLGBRDSLUAKRO-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccc6OC)))OC

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.086

---

Chemical structure download