(R)-1-[(2R,5R,2'R,5'R)-5'-((R)-1-hydroxy-tridecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecan-1-ol

ID: ALA211108

Chembl Id: CHEMBL211108

PubChem CID: 44413352

Max Phase: Preclinical

Molecular Formula: C34H66O4

Molecular Weight: 538.90

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCC)O2)O1

Standard InChI:  InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-29(35)31-25-27-33(37-31)34-28-26-32(38-34)30(36)24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3/t29-,30-,31-,32-,33-,34-/m1/s1

Standard InChI Key:  YECUSFRWCJOATD-GOSYQUBLSA-N

Associated Targets(non-human)

NDUFV1 Mitochondrial complex I; NADH oxidoreductase (130 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

Calculated Properties

Molecular Weight: 538.90Molecular Weight (Monoisotopic): 538.4961AlogP: 9.43#Rotatable Bonds: 25
Polar Surface Area: 58.92Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.90CX Basic pKa: CX LogP: 10.52CX LogD: 10.52
Aromatic Rings: Heavy Atoms: 38QED Weighted: 0.11Np Likeness Score: 1.01

References

1. Ichimaru N, Abe M, Murai M, Senoh M, Nishioka T, Miyoshi H..  (2006)  Function of the alkyl side chains of Deltalac-acetogenins in the inhibitory effect on mitochondrial complex I (NADH-ubiquinone oxidoreductase).,  16  (13): [PMID:16621539] [10.1016/j.bmcl.2006.03.082]

Source