Summary

IMPPAT Phytochemical identifier: IMPHY010044

Phytochemical name: 1-Hydroxy-2-carboxy-3-methoxyanthraquinone

Synonymous chemical names:
1-hydroxy-2-carboxy-3-methoxy anthraquinone, 1-hydroxy-2-carboxy-3-methoxyanthraquinone

External chemical identifiers:
CID:129670276, ZINC:ZINC000095911983

---

Chemical structure information

SMILES:
COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(=O)O)O

InChI:
InChI=1S/C16H10O6/c1-22-10-6-9-11(15(19)12(10)16(20)21)14(18)8-5-3-2-4-7(8)13(9)17/h2-6,19H,1H3,(H,20,21)

InChIKey:
VVXSWOYLOUBWNW-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)cccccc6C=O)c%10cc%14C=O)O)))O

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

---

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: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.081

---

Chemical structure download