Dihydrorhizobitoxine

Details

• Internal ID: 6d5b72e5-ba27-4f87-a530-629678e1d0d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2S)-2-amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoic acid
• SMILES (Canonical): C(COCC(CO)N)C(C(=O)O)N
• SMILES (Isomeric): C(COC[C@@H](CO)N)[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H16N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5-,6+/m1/s1
• InChI Key: AMWXKTONOZFJHL-RITPCOANSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆N₂O₄
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.11100700 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -1.88
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• (2S)-2-Amino-4-[(2R)-2-amino-3-hydroxypropoxy]butanoate
• C21888

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6982	69.82%
Caco-2	-	0.8448	84.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5478	54.78%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9685	96.85%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8968	89.68%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9500	95.00%
CYP3A4 substrate	-	0.6333	63.33%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7723	77.23%
CYP3A4 inhibition	-	0.8745	87.45%
CYP2C9 inhibition	-	0.9332	93.32%
CYP2C19 inhibition	-	0.9179	91.79%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	+	0.5841	58.41%
CYP2C8 inhibition	-	0.9753	97.53%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6152	61.52%
Eye corrosion	-	0.8601	86.01%
Eye irritation	-	0.8751	87.51%
Skin irritation	-	0.8446	84.46%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6692	66.92%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9198	91.98%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7271	72.71%
Acute Oral Toxicity (c)	IV	0.4770	47.70%
Estrogen receptor binding	-	0.7867	78.67%
Androgen receptor binding	-	0.8039	80.39%
Thyroid receptor binding	-	0.7639	76.39%
Glucocorticoid receptor binding	-	0.4646	46.46%
Aromatase binding	-	0.7321	73.21%
PPAR gamma	-	0.5478	54.78%
Honey bee toxicity	-	0.9224	92.24%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9047	90.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.54%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.79%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.21%	96.95%
CHEMBL236	P41143	Delta opioid receptor	86.11%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.04%	97.29%
CHEMBL233	P35372	Mu opioid receptor	84.46%	97.93%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.27%	94.08%
CHEMBL1255126	O15151	Protein Mdm4	82.22%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90471848
• LOTUS: LTS0049317
• wikiData: Q104914978