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 Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Solute carrier organic anion transporter family member 1B1 2672 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Corynebacterium ammoniagenes 75 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Bacillus subtilis 32866 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Staphylococcus aureus 210822 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Streptococcus mutans 2687 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cutibacterium acnes 887 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Escherichia coli 133304 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Listeria monocytogenes 2626 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Vibrio parahaemolyticus 473 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Salmonella typhimurium 15756 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Bacillus cereus 7522 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Mycobacterium tuberculosis 203094 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 282.51
Molecular Weight (Monoisotopic): 282.2923
AlogP: 5.97
#Rotatable Bonds: 12
Polar Surface Area: 20.23
Molecular Species: NEUTRAL
HBA: 1
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 1
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 6.59
CX LogD: 6.59
Aromatic Rings: 0
Heavy Atoms: 20
QED Weighted: 0.44
Np 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]