Valnemulin (CED0010992)

Record Information

Version

1.0

Creation Date

2016-05-22 05:55:59 UTC

Update Date

2026-08-22 10:43:57 UTC

Accession Number

CHEM019226

Identification

Common Name

Valnemulin

Class

Small Molecule

Description

Valnemulin is a compound with the chemical formula C31H52N2O5S. Valnemulin belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 564.83 g/mol, Valnemulin is a heavy molecule. This substance has been identified in four recorded sources, including drinking water and water supply (drinking water), electrical and electronic equipment (electric hearing aids), and household cleaning and consumer products (pipe accessories and other smoking requisites). The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl]oxy}-2-oxoethyl)sulfanyl]-2-methylpropyl}-3-methylbutanimidate	Generator
(2R)-2-Amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl]oxy}-2-oxoethyl)sulphanyl]-2-methylpropyl}-3-methylbutanimidate	Generator
(2R)-2-Amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl]oxy}-2-oxoethyl)sulphanyl]-2-methylpropyl}-3-methylbutanimidic acid	Generator
Econor	MeSH

Chemical Formula

C₃₁H₅₂N₂O₅S

Average Molecular Mass

564.830 g/mol

Monoisotopic Mass

564.360 g/mol

CAS Registry Number

101312-92-9

IUPAC Name

(2R)-2-amino-N-{2-[(2-{[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl]oxy}-2-oxoethyl)sulfanyl]-2-methylpropyl}-3-methylbutanimidic acid

Traditional Name

valnemulin

SMILES

[H][C@@](N)(C(C)C)C(O)=NCC(C)(C)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]23CCC(=O)[C@@]2([H])[C@@]1(C)[C@]([H])(C)CC3

InChI Identifier

InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1

InChI Key

LLYYNOVSVPBRGV-MVNKZKPCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Pleuromutilin and derivatives

Alternative Parents

Substituents

Pleuromutilin
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkylthioether
Sulfenyl compound
Monocarboxylic acid or derivatives
Thioether
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.4	ALOGPS
logP	2.52	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.99 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-8552790000-86a7ba13dab4c29861c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-8115900000-244a97ec60a13cd6429f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9310000000-484dadb6dc98146285e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0i00-1559080000-53f2907272840eb1a63c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-2935010000-9744468bcbcb0de28466	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-9416000000-dce215e01404dc5445f5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1814.0	Log mg/kg	[1000:3200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Adenylate cyclase type 1	P19754	Bos taurus	Predicted (SEA)	7.23998
Click to view 3D structure	Ecdysone receptor	P34021	Drosophila melanogaster	Predicted (SEA)	21.5642
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	4326.31
Click to view 3D structure	Glycogen [starch] synthase, liver	P54840	Humans	Predicted (SEA)	39.0803
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P43428	Rattus norvegicus	Predicted (SEA)	39.0803
Click to view 3D structure	Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform	P16298	Humans	Predicted (SEA)	269.514
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	9.9647
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	5980.22
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	28.8042
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	1792.71
Click to view 3D structure	Proto-oncogene vav	P15498	Humans	Predicted (SEA)	8.71911
Click to view 3D structure	Vitamin D3 receptor	O42392	Gallus gallus	Predicted (SEA)	19.5402
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	6288.35
Click to view 3D structure	Solute carrier family 2, facilitated glucose transporter member 1	P11166	Humans	Predicted (SEA)	6146.66
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	4123.44
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	Q9R1A7	Rattus norvegicus	Predicted (SEA)	144.877
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	5180.24
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	2587.4
Click to view 3D structure	Serine/threonine-protein phosphatase 2A activator	Q15257	Humans	Predicted (SEA)	27.0915
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	6461.17
Click to view 3D structure	Glucocorticoid receptor	P06536	Rattus norvegicus	Predicted (SEA)	1414.75
Click to view 3D structure	Vitamin D3 receptor A	Q9PTN2	Danio rerio	Predicted (SEA)	17.6718
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	6056.9
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7722.8
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	4677.18