rezishanone A

ID: ALA464565

Chembl Id: CHEMBL464565

PubChem CID: 44584003

Max Phase: Preclinical

Molecular Formula: C19H22O7

Molecular Weight: 362.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/C(O)=C1\C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]1OC(=O)C[C@]12CO

Standard InChI:  InChI=1S/C19H22O7/c1-4-5-6-7-10(21)12-13-15-19(9-20,8-11(22)26-15)17(2,14(12)23)16(24)18(13,3)25/h4-7,13,15,20-21,25H,8-9H2,1-3H3/b5-4+,7-6+,12-10+/t13-,15-,17-,18+,19+/m1/s1

Standard InChI Key:  XFMFIGWGIQJRSI-OVVPEMQWSA-N

Alternative Forms

1. Parent:

   

   ALA464565

   REZISHANONE A

Molecule Features

Natural Product: No

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: 362.38

Molecular Weight (Monoisotopic): 362.1366

AlogP: 0.76

#Rotatable Bonds: 3

Polar Surface Area: 121.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 0.51

CX LogD: 0.50

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: 2.73

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source

Source(1):

• Scientific Literature