Summary

IMPPAT Phytochemical identifier: IMPHY004256

Phytochemical name: Digitopurpone

Synonymous chemical names:
1,4,8-trihydroxy-2-methylanthraquinone, digitopurpone

External chemical identifiers:
CID:100242, ZINC:ZINC000005441080, FDASRS:V20CXI9UG7

---

Chemical structure information

SMILES:
Oc1cccc2c1C(=O)c1c(C2=O)c(O)cc(c1O)C

InChI:
InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)15(20)10-7(14(11)19)3-2-4-8(10)16/h2-5,16-18H,1H3

InChIKey:
PCXFOXVKFKRJSN-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)ccC6=O))cO)ccc6O))C

Functional groups:
cC(c)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

---

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: Anthracyclines, Anthraquinones and anthrones

NP-Likeness score: 1.381

---

Chemical structure download