Arugosin F

ID: ALA456735

Chembl Id: CHEMBL456735

PubChem CID: 10564084

Max Phase: Preclinical

Molecular Formula: C15H12O5

Molecular Weight: 272.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Arugosin F | Arugosin F|1,6,10-trihydroxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one|CHEMBL456735

Canonical SMILES:  Cc1cc(O)c2c(c1)C(O)Oc1cccc(O)c1C2=O

Standard InChI:  InChI=1S/C15H12O5/c1-7-5-8-12(10(17)6-7)14(18)13-9(16)3-2-4-11(13)20-15(8)19/h2-6,15-17,19H,1H3

Standard InChI Key:  JLEOTFZRJGKSAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA456735

   ARUGOSIN F

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.26

Molecular Weight (Monoisotopic): 272.0685

AlogP: 2.02

#Rotatable Bonds: ┄

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.65

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 1.66

References

1. Hein SM, Gloer JB, Koster B, Malloch D..  (1998)  Arugosin F: a new antifungal metabolite from the coprophilous fungus Ascodesmis sphaerospora.,  61  (12): [PMID:9868168] [10.1021/np9801918]

Source

Source(1):

• Scientific Literature