Perenniporide B

ID: ALA2253040

PubChem CID: 60199564

Max Phase: Preclinical

Molecular Formula: C18H22O8

Molecular Weight: 366.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)[C@@]2(O)C[C@@H](O)C(=O)OC

Standard InChI:  InChI=1S/C18H22O8/c1-5-9-13(24-2)6-10-15(16(9)21)11(19)7-14(25-3)18(10,23)8-12(20)17(22)26-4/h6-7,12,20-21,23H,5,8H2,1-4H3/t12-,18-/m1/s1

Standard InChI Key:  WZZOARZEYMJHRI-KZULUSFZSA-N

Molfile:  

     RDKit          2D

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   12.1095   -4.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3996   -4.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6957   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4043   -2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8291   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8303   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1156   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -1.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356   -4.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2445   -3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814   -4.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740   -3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1037   -5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5108   -6.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865   -5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794   -4.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -6.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  7  8  1  0
  7 11  1  0
  8  1  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END

Alternative Forms

  1. Parent:

    ALA2253040

    PERENNIPORIDE B

Associated Targets(non-human)

Alternaria longipes (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium graminearum (1554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Verticillium albo-atrum (12 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Biocomponents

Calculated Properties

Molecular Weight: 366.37Molecular Weight (Monoisotopic): 366.1315AlogP: 0.80#Rotatable Bonds: 6
Polar Surface Area: 122.52Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.88CX Basic pKa: CX LogP: 0.92CX LogD: 0.91
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: 1.97

References

1. Feng Y, Wang L, Niu S, Li L, Si Y, Liu X, Che Y..  (2012)  Naphthalenones from a Perenniporia sp. inhabiting the larva of a phytophagous weevil, Euops chinesis.,  75  (7): [PMID:22731892] [10.1021/np300263u]

Source