sodium;2-[[2-[[hydroxy-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Details

• Internal ID: c95a9cbd-7cc8-4301-8f0e-ec4ad4509772
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: sodium;2-[[2-[[hydroxy-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O.[Na+]
• SMILES (Isomeric): CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O.[Na+]
• InChI: InChI=1S/C23H34N3O10P.Na/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15;/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34);/q;+1
• InChI Key: IFGCUJZIWBUILZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄N₃NaO₁₀P+
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18795057 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.77
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

• NSC-694280
• NSC694280

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7055	70.55%
Caco-2	-	0.8926	89.26%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.3707	37.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8567	85.67%
BSEP inhibitior	+	0.8474	84.74%
P-glycoprotein inhibitior	-	0.6011	60.11%
P-glycoprotein substrate	+	0.6360	63.60%
CYP3A4 substrate	+	0.6840	68.40%
CYP2C9 substrate	-	0.6121	61.21%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.8455	84.55%
CYP2C9 inhibition	-	0.8008	80.08%
CYP2C19 inhibition	-	0.7545	75.45%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	-	0.7772	77.72%
CYP2C8 inhibition	+	0.4835	48.35%
CYP inhibitory promiscuity	-	0.7985	79.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5141	51.41%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9662	96.62%
Skin irritation	-	0.7696	76.96%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6425	64.25%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	-	0.8412	84.12%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8398	83.98%
Acute Oral Toxicity (c)	III	0.5425	54.25%
Estrogen receptor binding	+	0.6463	64.63%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	+	0.5133	51.33%
Glucocorticoid receptor binding	+	0.5987	59.87%
Aromatase binding	+	0.6005	60.05%
PPAR gamma	+	0.6702	67.02%
Honey bee toxicity	-	0.7158	71.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.8998	89.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.73%	98.95%
CHEMBL3837	P07711	Cathepsin L	97.36%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.06%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.30%	90.17%
CHEMBL1944	P08473	Neprilysin	90.77%	92.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.02%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.33%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.69%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	86.60%	90.20%
CHEMBL5028	O14672	ADAM10	86.45%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.65%	85.83%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.45%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.57%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.55%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.23%	97.64%
CHEMBL255	P29275	Adenosine A2b receptor	80.68%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.55%	88.56%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 54608559
• NPASS: NPC17757