1-palmitoyl-2-linoleoyl-3-glycerophosphocholine

ID: ALA2286757

PubChem CID: 76327337

Max Phase: Preclinical

Molecular Formula: C40H76NO8P

Molecular Weight: 730.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Standard InChI:  InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h11,13,17,19,38H,6-10,12,14-16,18,20-37H2,1-5H3/b13-11-,19-17-

Standard InChI Key:  PGWJECFIJFGQBZ-OHNCOSGTSA-N

Molfile:  

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M  CHG  2  22  -1  25   1
M  END

Alternative Forms

1. Parent:

   

   ALA2286757

   [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

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: 730.02

Molecular Weight (Monoisotopic): 729.5309

AlogP: 10.16

#Rotatable Bonds: 36

Polar Surface Area: 111.19

Molecular Species: ACID

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa: ┄

CX LogP: 7.39

CX LogD: 9.41

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.02

Np Likeness Score: 0.83

References

1. Dang QuangLe, Lee GeeYoung, Choi YongHo, Choi GyungJa, Jang KyoungSoo, Park MyungSoo, Soh HoSeob, Han YoungHee, Lim ChiHwan, Kim Jin-Cheol..  (2010)  Insecticidal activities of crude extracts and phospholipids from Chenopodium ficifolium against melon and cotton aphid, Aphis gossypii,  29  (10): [10.1016/j.cropro.2010.06.009]

Source

Source(1):

• Scientific Literature