Summary

IMPPAT Phytochemical identifier: IMPHY007673

Phytochemical name: Rubiadin 1-methyl ether

Synonymous chemical names:
rubiadin 1-methyl ether, rubiadin, 1-methyl ether, rubiadin-1-methyl ether, rubiadin-1-methylether

External chemical identifiers:
CID:96191, ChEMBL:CHEMBL3921530, ZINC:ZINC000004104846, FDASRS:MK2IXH6AUE, SureChEMBL:SCHEMBL16227041, MolPort-020-005-991

---

Chemical structure information

SMILES:
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C)O

InChI:
InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3

InChIKey:
NTBUBTCXACOEEC-UHFFFAOYSA-N

DeepSMILES:
COccC=O)cccccc6C=O)c%10ccc%14C))O

Functional groups:
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: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.219

---

Chemical structure download