Pachybasin

ID: ALA2229888

Chembl Id: CHEMBL2229888

Cas Number: 2549-78-2

PubChem CID: 164982

Max Phase: Preclinical

Molecular Formula: C15H10O3

Molecular Weight: 238.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3

Standard InChI Key:  AFHWNNJNTNLCQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2229888

   PACHYBASIN

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: 238.24

Molecular Weight (Monoisotopic): 238.0630

AlogP: 2.48

#Rotatable Bonds: ┄

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.33

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.83

References

1. Liu SY, Lo CT, Shibu MA, Leu YL, Jen BY, Peng KC..  (2009)  Study on the anthraquinones separated from the cultivation of Trichoderma harzianum strain Th-R16 and their biological activity.,  57  (16): [PMID:19650641] [10.1021/jf901405c]

2. Vinale F, Ghisalberti EL, Sivasithamparam K, Marra R, Ritieni A, Ferracane R, Woo S, Lorito M..  (2009)  Factors affecting the production of Trichoderma harzianum secondary metabolites during the interaction with different plant pathogens.,  48  (6): [PMID:19413806] [10.1111/j.1472-765x.2009.02599.x]

Source

Source(1):

• Scientific Literature