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

ID: ALA2346915

Chembl Id: CHEMBL2346915

PubChem CID: 71584688

Max Phase: Preclinical

Molecular Formula: C30H44O6

Molecular Weight: 500.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: R-(+)-Marmin-6'-undecanoate | R-(+)-Marmin-6'-undecanoate|CHEMBL2346915|R-(+)-Marmin-6''''-undecanoate|BDBM50490811|R-(+)-MARMIN-6''-UNDECANOATE

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

Standard InChI:  InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1

Standard InChI Key:  INDTZNYQNROCGV-LQUAAPKLSA-N

Alternative Forms

1. Parent:

   

   ALA2346915

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

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: 500.68

Molecular Weight (Monoisotopic): 500.3138

AlogP: 7.11

#Rotatable Bonds: 17

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: 7.20

CX LogD: 7.20

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 1.17

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