Hyapyrone A

ID: ALA3289438

Chembl Id: CHEMBL3289438

PubChem CID: 90681742

Max Phase: Preclinical

Molecular Formula: C32H42O5

Molecular Weight: 506.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(O)C(C)O/C(=C/CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)C1=O

Standard InChI:  InChI=1S/C32H42O5/c1-22(13-11-14-23(2)30(34)24(3)18-19-27-15-7-6-8-16-27)12-9-10-17-28(33)20-21-29-32(36)25(4)31(35)26(5)37-29/h6-17,21,23-24,26,28,30,33-35H,18-20H2,1-5H3/b12-9+,14-11+,17-10-,22-13+,29-21+

Standard InChI Key:  AOVUCKZOJAFJDY-PGMTWUBQSA-N

Alternative Forms

  1. Parent:

    ALA3289438

    CID 90681742

Associated Targets(non-human)

Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nocardia canis (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chromobacterium violaceum (349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium phlei (631 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mucor hiemalis (184 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schizosaccharomyces pombe (495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhodotorula glutinis (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wickerhamomyces anomalus (305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 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: 506.68Molecular Weight (Monoisotopic): 506.3032AlogP: 6.32#Rotatable Bonds: 12
Polar Surface Area: 86.99Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.78CX Basic pKa: CX LogP: 6.08CX LogD: 2.81
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.23Np Likeness Score: 2.10

References

1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R..  (2014)  Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum.,  77  (6): [PMID:24848583] [10.1021/np500145f]

Source