Summary

IMPPAT Phytochemical identifier: IMPHY013253

Phytochemical name: Pyranojacareubin

Synonymous chemical names:
pyranojacareubin

External chemical identifiers:
CID:15307925, ChEBI:66302, ZINC:ZINC000014684034

---

Chemical structure information

SMILES:
Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C)(C)C

InChI:
InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3

InChIKey:
ZMJXZBDITYZMTK-UHFFFAOYSA-N

DeepSMILES:
OccC=CCOc6ccc%10c=O)cco6)cO)ccc6)C=CCO6)C)C)))))))))))))))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2oc2cc4c(cc12)C=CCO4)OCC=C3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2CC3CCCCC3CC21

---

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: 2.477

---

Chemical structure download