[(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]hexadecanoate

ID: ALA4759506

PubChem CID: 162658083

Max Phase: Preclinical

Molecular Formula: C46H84O15

Molecular Weight: 877.16

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=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/C46H84O15/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-30-40(53)61-45-44(60-39(52)29-25-12-8-4)43(59-38(51)28-24-11-7-3)36(33-56-37(50)27-23-10-6-2)58-46(45)57-32-35(49)42(55)41(54)34(48)31-47/h34-36,41-49,54-55H,5-33H2,1-4H3/t34-,35-,36-,41-,42-,43-,44+,45+,46-/m1/s1

Standard InChI Key: ZBNXBRYIBDKFJM-WMCKNECRSA-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: 877.16	Molecular Weight (Monoisotopic): 876.5810	AlogP: 6.66	#Rotatable Bonds: 38
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: 8.85	CX LogD: 8.85
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.02	Np Likeness Score: 0.87

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]hexadecanoate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source