Deacetoxy-7-oxogedunin

ID: ALA4571590

PubChem CID: 155562530

Max Phase: Preclinical

Molecular Formula: C26H32O6

Molecular Weight: 440.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312

Standard InChI:  InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20+,23+,24-,25+,26+/m0/s1

Standard InChI Key:  HCEYJYMNIQHPPK-IAHBDSAXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4571590

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.54

Molecular Weight (Monoisotopic): 440.2199

AlogP: 3.99

#Rotatable Bonds: 1

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 3.41

References

1. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature