D-Valine

Details

• Internal ID: a88f41ac-92a3-44b6-86ac-f0ea609b5400
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
• IUPAC Name: (2R)-2-amino-3-methylbutanoic acid
• SMILES (Canonical): CC(C)C(C(=O)O)N
• SMILES (Isomeric): CC(C)[C@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
• InChI Key: KZSNJWFQEVHDMF-SCSAIBSYSA-N
• Popularity: 1,027 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₂
• Molecular Weight: 117.15 g/mol
• Exact Mass: 117.078978594 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 640-68-6
• H-D-Val-OH
• (R)-Valine
• Valine, D-
• (2R)-2-amino-3-methylbutanoic acid
• D-valin
• (R)-2-Amino-3-methylbutanoic acid
• NSC 20654
• D-2-Amino-3-methylbutanoic acid
• EINECS 211-368-9
• D-2-Aminoisovaleric Acid
• MFCD00064219
• UNII-Y14I1443UR
• CHEMBL1232398
• DTXSID0046064
• CHEBI:27477
• Y14I1443UR
• (R)-2-Amino-3-methylbutyric acid
• NCGC00159470-02
• (2R)-2-ammonio-3-methylbutanoate
• DVA
• 2-Amino-3-methyl-butyric acid
• D valine
• NSC-20654
• R-Valine
• D- valine
• D-Val
• :.d-val
• D-Valine, >=98%
• D-(-)-VALINE
• SCHEMBL43678
• (R)-alpha-Aminoisovaleric acid
• VALINE, (-)-
• DTXCID8026064
• HY-N0717A
• BCP10545
• Tox21_111694
• AC7511
• BDBM50357216
• AKOS006240045
• AKOS015841471
• AM82362
• AC-24061
• AS-14130
• CAS-640-68-6
• D-Valine, Vetec(TM) reagent grade, 98%
• LS-161287
• CS-0010218
• V0012
• EN300-54608
• C06417
• D-Valine, suitable for cell culture, BioReagent
• A847288
• J-300291
• Q27103152
• 9040E22A-FFB5-4A57-A5DC-9F7B09E64F07
• F1905-7038
• VALNEMULIN HYDROCHLORIDE IMPURITY D [EP IMPURITY]
• Z813018028
• InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.8916	89.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6892	68.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9746	97.46%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.8180	81.80%
CYP2C9 substrate	+	0.6395	63.95%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.9523	95.23%
CYP2C19 inhibition	-	0.9722	97.22%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.8276	82.76%
CYP2C8 inhibition	-	0.9980	99.80%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5026	50.26%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.8813	88.13%
Eye irritation	+	0.8492	84.92%
Skin irritation	-	0.6445	64.45%
Skin corrosion	-	0.5618	56.18%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8415	84.15%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9771	97.71%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	-	0.9292	92.92%
Androgen receptor binding	-	0.8880	88.80%
Thyroid receptor binding	-	0.8801	88.01%
Glucocorticoid receptor binding	-	0.8731	87.31%
Aromatase binding	-	0.9063	90.63%
PPAR gamma	-	0.9067	90.67%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.8266	82.66%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	19952.6 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.00%	96.47%

Plants that contains it

• Allium sativum
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Brassica juncea
• Ginkgo biloba
• Isatis tinctoria
• Sinapis alba
• Taraxacum coreanum
• Taraxacum mongolicum
• Taraxacum officinale
• Taraxacum platycarpum
• Taraxacum sinicum
• Tussilago farfara

Cross-Links

• PubChem: 71563
• NPASS: NPC132307
• ChEMBL: CHEMBL1232398