thelephantin G

ID: ALA3236516

Chembl Id: CHEMBL3236516

PubChem CID: 44195763

Max Phase: Preclinical

Molecular Formula: C32H22O10

Molecular Weight: 566.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1c(OC(=O)c2ccc(O)cc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C32H22O10/c33-21-9-1-17(2-10-21)25-27(37)28(38)26(18-3-11-22(34)12-4-18)30(42-32(40)20-7-15-24(36)16-8-20)29(25)41-31(39)19-5-13-23(35)14-6-19/h1-16,33-38H

Standard InChI Key:  BJRLDGUCHQKHAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3236516

   [4,5-Dihydroxy-2-(4-hydroxybenzoyl)oxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate

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: 566.52

Molecular Weight (Monoisotopic): 566.1213

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 6.67

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 0.34

References

1. Ye YQ, Negishi C, Hongo Y, Koshino H, Onose J, Abe N, Takahashi S..  (2014)  Structural elucidation and synthesis of vialinin C, a new inhibitor of TNF-α production.,  22  (8): [PMID:24679673] [10.1016/j.bmc.2014.02.058]

2. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y..  (2022)  Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers.,  241  [PMID:35939992] [10.1016/j.ejmech.2022.114650]

Source

Source(1):

• Scientific Literature