Summary

IMPPAT Phytochemical identifier: IMPHY009887

Phytochemical name: Digiferruginol

Synonymous chemical names:
1-hydroxy-2-hydroxymethyl anthraquinone, 1-hydroxy-2-hydroxymethylanthraquinone

External chemical identifiers:
CID:32209, ChEMBL:CHEMBL495276, ChEBI:4544, ZINC:ZINC000004098663, MolPort-039-338-647

---

Chemical structure information

SMILES:
OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI:
InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2

InChIKey:
JCZCSQSSSAHDCB-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6O))C=O)ccC6=O))cccc6

Functional groups:
CO, 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: Anthraquinones and anthrones

NP-Likeness score: 1.051

---

Chemical structure download