6-deoxy-3,4-anhydrofusarubin

ID: ALA500838

PubChem CID: 44575447

Max Phase: Preclinical

Molecular Formula: C14H10O5

Molecular Weight: 258.23

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)C1=C(COC=C1)C2=O

Standard InChI:  InChI=1S/C14H10O5/c1-18-7-4-9-12(11(15)5-7)14(17)10-6-19-3-2-8(10)13(9)16/h2-5,15H,6H2,1H3

Standard InChI Key:  LUQDGWQNHSJFDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.9516    0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6636   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6636    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3756    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3721   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8012    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5081   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2273   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2311    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5158    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902    1.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752   -1.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9393   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9343   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  1  2  1  0
  1  4  1  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  2  0
  8 15  2  0
  5  8  1  0
  7 16  2  0
  6  7  1  0
 14 17  1  0
  7 10  1  0
 12 18  1  0
  9  8  1  0
 18 19  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Lachnellula (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 258.23Molecular Weight (Monoisotopic): 258.0528AlogP: 1.62#Rotatable Bonds: 1
Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.13CX Basic pKa: CX LogP: 1.37CX LogD: 1.30
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.83Np Likeness Score: 2.20

References

1. Thines E, Anke H, Sterner O..  (1998)  Trichoflectin, a bioactive azaphilone from the ascomycete Trichopezizella nidulus.,  61  (2): [PMID:9548866] [10.1021/np970469g]

Source