Streptovirudin C1

Details

• Internal ID: 58edfa08-29c0-4042-b42d-278b599e8afa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (E)-N-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide
• InChI: InChI=1S/C37H62N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13,18,20-22,25-36,42,44,47-52H,4-10,12,14-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21+,22-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+/m1/s1
• InChI Key: ZJMWCILJIZUHCR-WOZZDJACSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₂N₄O₁₆
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.41608190 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -2.65
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6404	64.04%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5119	51.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7551	75.51%
P-glycoprotein inhibitior	+	0.7123	71.23%
P-glycoprotein substrate	+	0.6771	67.71%
CYP3A4 substrate	+	0.7138	71.38%
CYP2C9 substrate	-	0.7990	79.90%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.6439	64.39%
CYP2C9 inhibition	-	0.8069	80.69%
CYP2C19 inhibition	-	0.8527	85.27%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	+	0.4485	44.85%
CYP inhibitory promiscuity	-	0.8575	85.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.8774	87.74%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7113	71.13%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	+	0.8468	84.68%
Androgen receptor binding	+	0.5724	57.24%
Thyroid receptor binding	-	0.5253	52.53%
Glucocorticoid receptor binding	+	0.6216	62.16%
Aromatase binding	+	0.5940	59.40%
PPAR gamma	+	0.7387	73.87%
Honey bee toxicity	-	0.7591	75.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5838	58.38%
Fish aquatic toxicity	+	0.8781	87.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.97%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.68%	94.66%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.68%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.65%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.32%	96.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.98%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.93%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.90%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.00%	94.75%
CHEMBL3524	P56524	Histone deacetylase 4	89.83%	92.97%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.67%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.33%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.37%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.39%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.01%	92.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.95%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.78%	95.83%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.91%	92.86%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.48%	91.24%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.27%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.09%	96.47%
CHEMBL222	P23975	Norepinephrine transporter	84.02%	96.06%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.11%	89.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.07%	92.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.89%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.00%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.17%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.12%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.07%	91.03%
CHEMBL228	P31645	Serotonin transporter	80.74%	95.51%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.16%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589180
• LOTUS: LTS0135490
• wikiData: Q105377988