1-palmitoyl-2-(3-trans)-hexadecenoyl-sn-glycero-3-phosphoglycerol

ID: ALA2286758

Cas Number: 4537-77-3

PubChem CID: 65144

Max Phase: Preclinical

Molecular Formula: C38H75O10P

Molecular Weight: 722.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)

Standard InChI Key:  BIABMEZBCHDPBV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2286758

   Dipalmitoylphosphatidylglycerol

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: 722.98

Molecular Weight (Monoisotopic): 722.5098

AlogP: 9.89

#Rotatable Bonds: 38

Polar Surface Area: 148.82

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.89

CX Basic pKa: ┄

CX LogP: 10.94

CX LogD: 8.56

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 0.67

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