Microporenic Acid B

ID: ALA4294101

Chembl Id: CHEMBL4294101

PubChem CID: 139589918

Max Phase: Preclinical

Molecular Formula: C27H42O7

Molecular Weight: 478.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H](C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O

Standard InChI:  InChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23-,25+/m0/s1

Standard InChI Key:  ZBDVBGZCDFAFSD-WUHCIOOHSA-N

Alternative Forms

  1. Parent:

    ALA4294101

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Associated Targets(Human)

KB 3-1 (1143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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
Mucor plumbeus (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Yamadazyma tenuis (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wickerhamomyces anomalus (305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L929 (3802 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: 478.63Molecular Weight (Monoisotopic): 478.2931AlogP: 5.87#Rotatable Bonds: 17
Polar Surface Area: 110.13Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.73CX Basic pKa: CX LogP: 5.68CX LogD: 0.46
Aromatic Rings: Heavy Atoms: 34QED Weighted: 0.20Np Likeness Score: 1.24

References

1. Chepkirui C, Yuyama KT, Wanga LA, Decock C, Matasyoh JC, Abraham WR, Stadler M..  (2018)  Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species.,  81  (4): [PMID:29489350] [10.1021/acs.jnatprod.7b00764]

Source