Physalin III

ID: ALA2408037

PubChem CID: 73355100

Max Phase: Preclinical

Molecular Formula: C28H32O10

Molecular Weight: 528.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@@](C)([C@@H]5C(=O)[C@]1(O)O[C@@]532)[C@](C)(O)C(=O)O4

Standard InChI:  InChI=1S/C28H32O10/c1-22-12-17(36-20(31)24(22,3)33)25(4)28-18(22)19(30)27(35,38-28)15-9-8-13-6-5-7-16(29)23(13,2)14(15)10-11-26(28,34)21(32)37-25/h5,7-8,14-15,17-18,33-35H,6,9-12H2,1-4H3/t14-,15+,17+,18-,22-,23-,24+,25-,26-,27+,28-/m0/s1

Standard InChI Key:  YZUAXNXKMCPACX-SAQMRDOOSA-N

Molfile:  

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M  END

Associated Targets(Human)

NFKBIA Tchem NF-kappaB inhibitor alpha (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 528.55Molecular Weight (Monoisotopic): 528.1995AlogP: 0.65#Rotatable Bonds:
Polar Surface Area: 156.66Molecular Species: NEUTRALHBA: 10HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.07CX Basic pKa: CX LogP: 1.88CX LogD: 1.88
Aromatic Rings: Heavy Atoms: 38QED Weighted: 0.30Np Likeness Score: 3.30

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.,  (8): [PMID:24900739] [10.1021/ml400144e]

Source