HOPEAPHENOL

ID: ALA1082601

Max Phase: Preclinical

Molecular Formula: C57H44O11

Molecular Weight: 904.97

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Hopeaphenol
Synonyms from Alternative Forms(1):

    Canonical SMILES:  Cc1cc(O)c2c(c1)[C@H]1c3c(cc(O)cc3C(C3c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H]3c3ccc(O)cc3)[C@H](c3ccc(O)cc3)O5)[C@@H]2c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1

    Standard InChI:  InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1

    Standard InChI Key:  YJOJSELIMKPLBK-QZNUDZCWSA-N

    Associated Targets(non-human)

    Diplodia seriata 145 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Lasiodiplodia theobromae 193 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Diplodia mutila 102 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Neofusicoccum luteum 172 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Neofusicoccum parvum 61 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Botryosphaeria dothidea 71 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Phaeoacremonium minimum 24 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Candida albicans 78123 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

    Properties

    Molecular Weight: 904.97Molecular Weight (Monoisotopic): 904.2884AlogP: 11.04#Rotatable Bonds: 5
    Polar Surface Area: 200.53Molecular Species: NEUTRALHBA: 11HBD: 9
    #RO5 Violations: 4HBA (Lipinski): 11HBD (Lipinski): 9#RO5 Violations (Lipinski): 4
    CX Acidic pKa: 8.79CX Basic pKa: CX LogP: 11.25CX LogD: 11.23
    Aromatic Rings: 8Heavy Atoms: 68QED Weighted: 0.08Np Likeness Score: 0.81

    References

    1. Rivière C, Papastamoulis Y, Fortin PY, Delchier N, Andriamanarivo S, Waffo-Teguo P, Kapche GD, Amira-Guebalia H, Delaunay JC, Mérillon JM, Richard T, Monti JP..  (2010)  New stilbene dimers against amyloid fibril formation.,  20  (11): [PMID:20452207] [10.1016/j.bmcl.2009.09.074]
    2. Lambert C, Bisson J, Waffo-Téguo P, Papastamoulis Y, Richard T, Corio-Costet MF, Mérillon JM, Cluzet S..  (2012)  Phenolics and their antifungal role in grapevine wood decay: focus on the Botryosphaeriaceae family.,  60  (48): [PMID:23145924] [10.1021/jf303290g]
    3. Houillé B, Papon N, Boudesocque L, Bourdeaud E, Besseau S, Courdavault V, Enguehard-Gueiffier C, Delanoue G, Guérin L, Bouchara JP, Clastre M, Giglioli-Guivarc'h N, Guillard J, Lanoue A..  (2014)  Antifungal activity of resveratrol derivatives against Candida species.,  77  (7): [PMID:25014026] [10.1021/np5002576]

    Source