Summary

IMPPAT Phytochemical identifier: IMPHY014255

Phytochemical name: 6,8-dihydroxy-3-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrah ydropyran-2-yloxy)]anthracene-9,10-dione

Synonymous chemical names:
physcion-1-o-β-d-glucopyranoside

External chemical identifiers:
CID:13084799, MolPort-009-753-044

---

Chemical structure information

SMILES:
OCC1OC(Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

InChIKey:
ZXXFEBMBNPRRSI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccC)ccc6C=O)ccC6=O))cccc6O)))O)))))))))))))CCC6O))O))O

Functional groups:
CO, cC(c)=O, cO, cOC(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.008

---

Chemical structure download