R-(+)-Marmin-6'-linoleate

ID: ALA2346917

Chembl Id: CHEMBL2346917

PubChem CID: 71584690

Max Phase: Preclinical

Molecular Formula: C37H54O6

Molecular Weight: 594.83

Molecule Type: Small molecule

Names and Identifiers

Synonyms: R-(+)-Marmin-6'-linoleate | R-(+)-Marmin-6'-linoleate|CHEMBL2346917|R-(+)-Marmin-6''''-linoleate|BDBM50490818|R-(+)-MARMIN-6''-LINOLEATE

Canonical SMILES:  CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O

Standard InChI:  InChI=1S/C37H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h9-10,12-13,22-24,26-27,29,34,40H,5-8,11,14-21,25,28H2,1-4H3/b10-9-,13-12-,30-27+/t34-/m1/s1

Standard InChI Key:  YRFIJMKHSNJANR-RAANRXCMSA-N

Alternative Forms

1. Parent:

   

   ALA2346917

   R-(+)-MARMIN-6'-LINOLEATE

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

Calculated Properties

Molecular Weight: 594.83

Molecular Weight (Monoisotopic): 594.3920

AlogP: 9.39

#Rotatable Bonds: 22

Polar Surface Area: 85.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.59

CX LogD: 9.59

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.06

Np Likeness Score: 1.36

References

1. Li J, Mahdi F, Du L, Jekabsons MB, Zhou YD, Nagle DG..  (2013)  Semisynthetic studies identify mitochondria poisons from botanical dietary supplements--geranyloxycoumarins from Aegle marmelos.,  21  (7): [PMID:23434131] [10.1016/j.bmc.2013.01.048]

Source

Source(1):

• Scientific Literature