8alpha-Acetoxy-5alpha-hydroxy-7-oxodecan-10-olide

ID: ALA467139

Chembl Id: CHEMBL467139

PubChem CID: 24862055

Max Phase: Preclinical

Molecular Formula: C12H18O6

Molecular Weight: 258.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H](C)OC(=O)CC[C@H](O)CC1=O

Standard InChI:  InChI=1S/C12H18O6/c1-7-5-11(18-8(2)13)10(15)6-9(14)3-4-12(16)17-7/h7,9,11,14H,3-6H2,1-2H3/t7-,9+,11-/m1/s1

Standard InChI Key:  VSNVWTRDWTULGY-POZPLHJXSA-N

Alternative Forms

Associated Targets(non-human)

Fusarium avenaceum (92 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bipolaris maydis (114 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ophiostoma minus (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Talaromyces islandicus (6 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: 258.27Molecular Weight (Monoisotopic): 258.1103AlogP: 0.35#Rotatable Bonds: 1
Polar Surface Area: 89.90Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.12CX LogD: -0.12
Aromatic Rings: Heavy Atoms: 18QED Weighted: 0.68Np Likeness Score: 2.74

References

1. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R..  (2008)  Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica.,  71  (4): [PMID:18336005] [10.1021/np070624j]

Source