2,3-dihydroxypropylpentadecanoate

ID: ALA1075909

PubChem CID: 46879024

Max Phase: Preclinical

Molecular Formula: C18H36O4

Molecular Weight: 316.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3-Dihydroxypropylpentadecanoate | MG(15:0/0:0/0:0)|MG 15:0|1-pentadecanoyl-glycerol|CHEMBL1075909|2,3-dihydroxypropylpentadecanoate|CHEBI:172113|MAG(15:0/0:0)|[(2S)-2,3-dihydroxypropyl] pentadecanoate|MG(15:0/0:0)

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

Standard InChI:  InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1

Standard InChI Key:  QSKPZDMBULYMDQ-KRWDZBQOSA-N

Molfile:  

     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   24.9499  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2350  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5199  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8091  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3792  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6641  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9491  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2342  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5192  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8041  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0933  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3784  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6633  -12.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9483  -11.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493  -10.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309  -12.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5145  -11.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969  -12.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0847  -11.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672  -12.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7959  -12.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 15 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 19 22  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA1075909

   1-Pentadecanoyl-glycerol

Molecule Features

Natural Product: Yes

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: 316.48

Molecular Weight (Monoisotopic): 316.2614

AlogP: 3.97

#Rotatable Bonds: 16

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.62

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.33

Np Likeness Score: 0.74

References

1. Lenta BN, Tantangmo F, Devkota KP, Wansi JD, Chouna JR, Soh RC, Neumann B, Stammler HG, Tsamo E, Sewald N..  (2009)  Bioactive constituents of the stem bark of Beilschmiedia zenkeri.,  72  (12): [PMID:19904919] [10.1021/np900341f]

Source

Source(1):

• Scientific Literature