PHYTOL

ID: ALA3039479

Max Phase: Preclinical

Molecular Formula: C19H38O

Molecular Weight: 282.51

Molecule Type: Small molecule

Associated Items:

Representations

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

    Canonical SMILES:  C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C

    Standard InChI:  InChI=1S/C19H38O/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-19(5)14-15-20/h14,16-18,20H,6-13,15H2,1-5H3/b19-14+/t17-,18-/m1/s1

    Standard InChI Key:  VNYGDSNUPVEJKI-IWBCJCCCSA-N

    Associated Targets(Human)

    Solute carrier organic anion transporter family member 1B3 2517 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Solute carrier organic anion transporter family member 1B1 2672 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Corynebacterium ammoniagenes 75 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Bacillus subtilis 32866 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Staphylococcus aureus 210822 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Streptococcus mutans 2687 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cutibacterium acnes 887 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Escherichia coli 133304 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Listeria monocytogenes 2626 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Vibrio parahaemolyticus 473 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Salmonella typhimurium 15756 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Bacillus cereus 7522 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Mycobacterium tuberculosis 203094 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: 282.51Molecular Weight (Monoisotopic): 282.2923AlogP: 5.97#Rotatable Bonds: 12
    Polar Surface Area: 20.23Molecular Species: NEUTRALHBA: 1HBD: 1
    #RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
    CX Acidic pKa: CX Basic pKa: CX LogP: 6.59CX LogD: 6.59
    Aromatic Rings: 0Heavy Atoms: 20QED Weighted: 0.44Np Likeness Score: 1.58

    References

    1. Kubo I, Himejima M, Tsujimoto K, Muroi H, Ichikawa N..  (1992)  Antibacterial activity of crinitol and its potentiation.,  55  (6): [PMID:1522419] [10.1021/np50084a012]
    2. Kim YS, Shin DH..  (2004)  Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities.,  52  (4): [PMID:14969531] [10.1021/jf034936d]
    3. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]
    4. Ramos Alvarenga RF, Wan B, Inui T, Franzblau SG, Pauli GF, Jaki BU..  (2014)  Airborne antituberculosis activity of Eucalyptus citriodora essential oil.,  77  (3): [PMID:24641242] [10.1021/np400872m]

    Source