ID: ALA2002154

Max Phase: Phase

Molecular Formula: C51H98O6

Molecular Weight: 807.34

Molecule Type: Small molecule

Representations

Synonyms (5): Barolub lcd | Dynasan 116 | Dynosan 114 | Palmitic acid triglyceride | Spezialfett 116
Synonyms from Alternative Forms(5):

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3

Standard InChI Key:  PVNIQBQSYATKKL-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 807.34

Molecular Weight (Monoisotopic): 806.7363

AlogP: 16.43

#Rotatable Bonds: 47

Polar Surface Area: 78.90

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 18.92

CX LogD: 18.92

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

2. Konishi T, Satsu H, Hatsugai Y, Aizawa K, Inakuma T, Nagata S, Sakuda SH, Nagasawa H, Shimizu M..  (2004)  Inhibitory effect of a bitter melon extract on the P-glycoprotein activity in intestinal Caco-2 cells.,  143  (1): [PMID:15351776] [10.1038/sj.bjp.0705804]

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

4. PubChem BioAssay data set, 

Source

Source(3):

• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• TP-search Transporter Database