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Physalactone

ID: ALA4472327

PubChem CID: 21607601

Max Phase: Preclinical

Molecular Formula: C29H42O9

Molecular Weight: 534.65

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@](O)([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]32[C@H]1O

Standard InChI:  InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)28(35)10-9-27(34)17-12-21-29(38-21)22(31)18(36-6)13-19(30)25(29,4)16(17)7-8-24(27,28)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17+,18-,20+,21+,22-,24-,25-,26-,27+,28-,29-/m0/s1

Standard InChI Key:  SZFJLHBQKXQARU-XPHFJZSBSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Stat1 Signal transducer and activator of transcription 1 (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chuk I-kappa-B kinase (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapk14 MAP kinase p38 (226 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 534.65Molecular Weight (Monoisotopic): 534.2829AlogP: 1.57#Rotatable Bonds: 3
Polar Surface Area: 146.05Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.51CX Basic pKa: CX LogP: 1.35CX LogD: 1.35
Aromatic Rings: Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: 3.37

References

1. Park EJ, Sang-Ngern M, Chang LC, Pezzuto JM..  (2019)  Physalactone and 4β-Hydroxywithanolide E Isolated from Physalis peruviana Inhibit LPS-Induced Expression of COX-2 and iNOS Accompanied by Abatement of Akt and STAT1.,  82  (3): [PMID:30649869] [10.1021/acs.jnatprod.8b00861]

Source