Banksialactone I

ID: ALA4176306

PubChem CID: 145974075

Max Phase: Preclinical

Molecular Formula: C29H24O12

Molecular Weight: 564.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(C)cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)OC2=O

Standard InChI:  InChI=1S/C29H24O12/c1-10-5-14-22(26(35)21-15(24(14)33)6-13(30)7-16(21)31)25(34)19(10)27(36)40-9-29(38)12(3)20-11(2)18(39-4)8-17(32)23(20)28(37)41-29/h5-8,12,30-32,34,38H,9H2,1-4H3/t12-,29-/m0/s1

Standard InChI Key:  VTDIVMBLAPRDQL-AOAWJKDVSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4176306

    ---

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tritrichomonas suis (162 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus spizizenii (1898 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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

Calculated Properties

Molecular Weight: 564.50Molecular Weight (Monoisotopic): 564.1268AlogP: 2.73#Rotatable Bonds: 4
Polar Surface Area: 197.12Molecular Species: NEUTRALHBA: 12HBD: 5
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.31CX Basic pKa: CX LogP: 6.94CX LogD: 6.58
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.23Np Likeness Score: 1.46

References

1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P..  (2018)  Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus.,  81  (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816]

Source