[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]tetrahydropyran-3-yl]tetradecanoate

ID: ALA4780163

PubChem CID: 162663569

Max Phase: Preclinical

Molecular Formula: C44H80O15

Molecular Weight: 849.11

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC

Standard InChI: InChI=1S/C44H80O15/c1-5-9-13-14-15-16-17-18-19-20-24-28-38(51)59-43-42(58-37(50)27-23-12-8-4)41(57-36(49)26-22-11-7-3)34(31-54-35(48)25-21-10-6-2)56-44(43)55-30-33(47)40(53)39(52)32(46)29-45/h32-34,39-47,52-53H,5-31H2,1-4H3/t32-,33-,34-,39-,40-,41-,42+,43+,44-/m1/s1

Standard InChI Key: UWJJSMZIGFNPFU-NVAMASKLSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 849.11	Molecular Weight (Monoisotopic): 848.5497	AlogP: 5.88	#Rotatable Bonds: 36
Polar Surface Area: 224.81	Molecular Species: NEUTRAL	HBA: 15	HBD: 5
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.59	CX Basic pKa: ┄	CX LogP: 7.96	CX LogD: 7.96
Aromatic Rings: ┄	Heavy Atoms: 59	QED Weighted: 0.03	Np Likeness Score: 0.90

References

1. Tsutsui N,Tanabe G,Ikeda N,Okamura S,Ogawa M,Miyazaki K,Kita A,Sugiura R,Muraoka O. (2016) Structure-activity relationship studies on acremomannolipin A, the potent calcium signal modulator with a novel glycolipid structure 4: Role of acyl side chains on d-mannose., 121 [PMID:27243802] [10.1016/j.ejmech.2016.05.034]

[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]tetrahydropyran-3-yl]tetradecanoate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source