ID: ALA463350

Max Phase: Preclinical

Molecular Formula: C25H34O4

Molecular Weight: 398.54

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): (8E,13Z,18R,20Z)-Strobilinin
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCc2ccoc2)OC1=O

    Standard InChI:  InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-17,20,26H,5-8,11-13H2,1-4H3/b18-10-,19-9+,23-16-/t20-/m1/s1

    Standard InChI Key:  IBYNQQZMPJJRJJ-QBZUXMSOSA-N

    Associated Targets(Human)

    A549 127892 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SK-OV-3 52876 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SK-MEL-2 46422 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    XF498 12972 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HCT-15 51914 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Simian virus 40 107 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

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 398.54Molecular Weight (Monoisotopic): 398.2457AlogP: 6.96#Rotatable Bonds: 11
    Polar Surface Area: 59.67Molecular Species: NEUTRALHBA: 4HBD: 1
    #RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
    CX Acidic pKa: 7.07CX Basic pKa: CX LogP: 6.53CX LogD: 6.03
    Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.32Np Likeness Score: 2.37

    References

    1. Choi K, Hong J, Lee CO, Kim DK, Sim CJ, Im KS, Jung JH..  (2004)  Cytotoxic furanosesterterpenes from a marine sponge Psammocinia sp.,  67  (7): [PMID:15270579] [10.1021/np049922w]

    Source