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Muzigadial

ID: ALA513734

PubChem CID: 44559792

Max Phase: Preclinical

Molecular Formula: C16H24O3

Molecular Weight: 264.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Muzigadial | CHEMBL513734

Canonical SMILES:  C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1(C)C

Standard InChI:  InChI=1S/C16H24O3/c1-11-7-8-15(4)13(14(11,2)3)6-5-12(9-17)16(15,19)10-18/h5,9-11,13,19H,6-8H2,1-4H3/t11-,13-,15-,16+/m0/s1

Standard InChI Key:  FTAWFMYQSHJCLA-DLKVLKDVSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.8042    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8042    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9403   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6538    0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9382    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9360    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6494    2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3682    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0827    0.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250   -0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9208   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6500    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
  5  6  1  0
 10 11  1  1
 12 11  2  0
  1  2  1  0
  9 13  1  0
  1  4  1  0
 13 14  2  0
  2  3  1  0
  5 15  1  1
  3  6  1  0
  6 16  1  6
  5  4  1  0
  3 17  1  0
  5 10  1  0
  3 18  1  0
  6  7  1  0
 10 19  1  0
  7  8  1  0
  2 20  1  1
M  END

Alternative Forms

  1. Parent:

    ALA513734

    MUZIGADIAL

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Proteus vulgaris (5823 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Saccharomyces cerevisiae (19171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schizosaccharomyces pombe (495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cyberlindnera jadinii (900 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sclerotinia (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mucor mucedo (338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizopus microsporus var. chinensis (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Penicillium crustosum (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wickerhamomyces anomalus (305 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

Biocomponents

Calculated Properties

Molecular Weight: 264.37Molecular Weight (Monoisotopic): 264.1725AlogP: 2.52#Rotatable Bonds: 2
Polar Surface Area: 54.37Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.06CX Basic pKa: CX LogP: 2.23CX LogD: 2.23
Aromatic Rings: Heavy Atoms: 19QED Weighted: 0.78Np Likeness Score: 3.26

References

1. Kubo I, Taniguchi M..  (1988)  Polygodial, an antifungal potentiator.,  51  (1): [PMID:3286823] [10.1021/np50055a002]
2. Taniguchi M, Kubo I..  (1993)  Ethnobotanical drug discovery based on medicine men's trials in the African savanna: screening of east African plants for antimicrobial activity II.,  56  (9): [PMID:8254349] [10.1021/np50099a012]

Source