D-Carnitine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	07217a5a-c55e-498d-98ac-9987899b947a
Taxonomy	Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Carnitines
IUPAC Name	(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILES (Canonical)	C[N+](C)(C)CC(CC(=O)[O-])O
SMILES (Isomeric)	C[N+](C)(C)C[C@H](CC(=O)[O-])O
InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChI Key	PHIQHXFUZVPYII-LURJTMIESA-N
Popularity	138 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₅NO₃
Molecular Weight	161.20 g/mol
Exact Mass	161.10519334 g/mol
Topological Polar Surface Area (TPSA)	60.40 Å²
XlogP	-0.20
Atomic LogP (AlogP)	-1.81
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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541-14-0

(+)-Carnitine

(S)-3-Hydroxy-4-(trimethylammonio)butanoate

(S)-carnitine

Carnitine D-form

d(+)-carnitine

D-(+)-carnitine

(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate

Carnitine, (+)-

UNII-U9VY0ZOK7A

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9707	97.07%
Caco-2	+	0.8626	86.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6255	62.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9600	96.00%
P-glycoprotein inhibitior	-	0.9725	97.25%
P-glycoprotein substrate	-	0.9528	95.28%
CYP3A4 substrate	-	0.7191	71.91%
CYP2C9 substrate	-	0.6005	60.05%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.9627	96.27%
CYP2C9 inhibition	-	0.9510	95.10%
CYP2C19 inhibition	-	0.9348	93.48%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.9361	93.61%
CYP2C8 inhibition	-	0.9808	98.08%
CYP inhibitory promiscuity	-	0.9874	98.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.6774	67.74%
Eye irritation	+	0.9772	97.72%
Skin irritation	-	0.6653	66.53%
Skin corrosion	-	0.6228	62.28%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7526	75.26%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9435	94.35%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6941	69.41%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.7502	75.02%
Estrogen receptor binding	-	0.9086	90.86%
Androgen receptor binding	-	0.8757	87.57%
Thyroid receptor binding	-	0.8312	83.12%
Glucocorticoid receptor binding	-	0.7970	79.70%
Aromatase binding	-	0.8745	87.45%
PPAR gamma	-	0.8501	85.01%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9409	94.09%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.42%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.00%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.68%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Taraxacum coreanum

Taraxacum mongolicum

Taraxacum officinale

Taraxacum platycarpum

Taraxacum sinicum