Voluhemin A

ID: ALA5283833

Max Phase: Preclinical

Molecular Formula: C37H51NO8

Molecular Weight: 637.81

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4C[C@@]5(O)c6c(CC7OC7(C)C)cccc6N[C@@]5(O)[C@@]43C)O[C@@H]2C(C)(C)O1

Standard InChI: InChI=1S/C37H51NO8/c1-19(2)16-25-43-27-28(31(5,6)45-25)42-23-13-14-32(7)33(8)21(12-15-35(32,40)36(23)29(27)46-36)18-34(39)26-20(17-24-30(3,4)44-24)10-9-11-22(26)38-37(33,34)41/h9-11,16,21,23-25,27-29,38-41H,12-15,17-18H2,1-8H3/t21-,23-,24?,25-,27+,28-,29+,32+,33-,34+,35-,36-,37+/m0/s1

Standard InChI Key: PYSWWYGVLWQSNR-QWIUXTLFSA-N

Molfile:

 
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M  END

Associated Targets(Human)

SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)

Discover Target: SOAT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)

Discover Target: SOAT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 637.81	Molecular Weight (Monoisotopic): 637.3615	AlogP: 4.45	#Rotatable Bonds: 3
Polar Surface Area: 125.47	Molecular Species: NEUTRAL	HBA: 9	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.97	CX Basic pKa: ┄	CX LogP: 4.57	CX LogD: 4.57
Aromatic Rings: 1	Heavy Atoms: 46	QED Weighted: 0.28	Np Likeness Score: 1.77

References

1. Bhattacharjee P, Rutland N, Iyer MR.. (2022) Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential., 65 (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265]
2. Pokhrel, Laxman and 5 more authors. 2012-10-25 Inhibition of Acyl-CoA: cholesterol acyltransferase (ACAT), overexpression of cholesterol transporter gene, and protection of amyloid β (Aβ) oligomers-induced neuronal cell death by tricyclic pyrone molecules. [PMID:23025824]
3. Ting, Pauline C PC and 10 more authors. 2013-02-15 Lead optimization of a pyridine-carboxamide series as DGAT-1 inhibitors. [PMID:23317570]
4. Eguchi, Keisuke K and 10 more authors. 2013-07-01 Manzamine A, a marine-derived alkaloid, inhibits accumulation of cholesterol ester in macrophages and suppresses hyperlipidemia and atherosclerosis in vivo. [PMID:23665143]

Voluhemin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source