Greensporone B

ID: ALA3334715

Chembl Id: CHEMBL3334715

PubChem CID: 118713992

Max Phase: Preclinical

Molecular Formula: C19H21ClO6

Molecular Weight: 380.82

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CCC(=O)CC/C=C\C(=O)C2

Standard InChI:  InChI=1S/C19H21ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-11,23H,3,5,7-9H2,1-2H3/b6-4-/t11-/m0/s1

Standard InChI Key:  WJNTWPSDKYZENI-QZPNVGJNSA-N

Alternative Forms

  1. Parent:

    ALA3334715

    ---

Associated Targets(Human)

TAB1 Tchem TAK1/TAB1 (257 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: 380.82Molecular Weight (Monoisotopic): 380.1027AlogP: 3.41#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: 6.96CX Basic pKa: CX LogP: 3.57CX LogD: 3.01
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.75Np Likeness Score: 2.03

References

1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH..  (2014)  Greensporones: resorcylic acid lactones from an aquatic Halenospora sp.,  77  (9): [PMID:25093280] [10.1021/np500497r]

Source