25-hydroxy physalin J

ID: ALA2408036

PubChem CID: 73346012

Max Phase: Preclinical

Molecular Formula: C28H30O11

Molecular Weight: 542.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C

Standard InChI:  InChI=1S/C28H30O11/c1-21-10-16-23(3)28-17(21)18(30)27(39-28,35-11-25(21,34)19(31)36-16)13-9-15-26(37-15)7-4-5-14(29)22(26,2)12(13)6-8-24(28,33)20(32)38-23/h4-5,12-13,15-17,33-34H,6-11H2,1-3H3/t12-,13+,15-,16+,17-,21-,22-,23-,24-,25+,26-,27+,28-/m0/s1

Standard InChI Key:  NNEHHIZQBATWHK-QGPQVMFISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2408036

   25-HYDROXY PHYSALIN J

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: 542.54

Molecular Weight (Monoisotopic): 542.1788

AlogP: -0.12

#Rotatable Bonds: ┄

Polar Surface Area: 158.19

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: 3.49

References

1. Ozawa M, Morita M, Hirai G, Tamura S, Kawai M, Tsuchiya A, Oonuma K, Maruoka K, Sodeoka M..  (2013)  Contribution of Cage-Shaped Structure of Physalins to Their Mode of Action in Inhibition of NF-κB Activation.,  4  (8): [PMID:24900739] [10.1021/ml400144e]

Source

Source(1):

• Scientific Literature