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

ID: ALA2346914

Chembl Id: CHEMBL2346914

PubChem CID: 71584574

Max Phase: Preclinical

Molecular Formula: C27H38O6

Molecular Weight: 458.60

Molecule Type: Small molecule

Names and Identifiers

Synonyms: R-(+)-Marmin-6'-octanoate | R-(+)-Marmin-6'-octanoate|CHEMBL2346914|R-(+)-Marmin-6''''-octanoate|BDBM50490820|R-(+)-MARMIN-6''-OCTANOATE

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

Standard InChI:  InChI=1S/C27H38O6/c1-5-6-7-8-9-10-25(28)33-24(27(3,4)30)15-11-20(2)17-18-31-22-14-12-21-13-16-26(29)32-23(21)19-22/h12-14,16-17,19,24,30H,5-11,15,18H2,1-4H3/b20-17+/t24-/m1/s1

Standard InChI Key:  ZEGHXNCKKXBSHJ-BKWQBPKISA-N

Alternative Forms

1. Parent:

   

   ALA2346914

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

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: 458.60

Molecular Weight (Monoisotopic): 458.2668

AlogP: 5.94

#Rotatable Bonds: 14

Polar Surface Area: 85.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.16

Np Likeness Score: 1.28

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