Dihydrogambogic acid

ID: ALA4575874

PubChem CID: 122388810

Max Phase: Preclinical

Molecular Formula: C38H46O8

Molecular Weight: 630.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4O)C3=O

Standard InChI:  InChI=1S/C38H46O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,33,39,41H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,33?,36-,37+,38-/m1/s1

Standard InChI Key:  VZXLWEWYBUGLJA-SDLYXJROSA-N

Molfile:  

 
     RDKit          2D

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 24 47  1  6
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M  END

Alternative Forms

1. Parent:

   

   ALA4575874

   ---

Molecule Features

Natural Product: No

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: 630.78

Molecular Weight (Monoisotopic): 630.3193

AlogP: 7.03

#Rotatable Bonds: 8

Polar Surface Area: 122.52

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.63

CX Basic pKa: ┄

CX LogP: 7.04

CX LogD: 3.68

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: 3.15

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