Streptovirudin B1

Details

• Internal ID: 3212576c-45b1-49f5-8bb3-fe45de75a273
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (E,10R)-N-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-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]-10-methyldodec-2-enamide
• InChI: InChI=1S/C36H60N4O16/c1-4-17(2)11-9-7-5-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12,17,19-21,24-35,41,43,46-51H,4-9,11,13-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/b12-10+/t17-,19+,20+,21-,24-,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1
• InChI Key: QBZBXDGKARYRTR-DVIDECJOSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀N₄O₁₆
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.40043184 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -3.04
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7025	70.25%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4745	47.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8065	80.65%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7392	73.92%
P-glycoprotein inhibitior	+	0.7037	70.37%
P-glycoprotein substrate	+	0.6939	69.39%
CYP3A4 substrate	+	0.7129	71.29%
CYP2C9 substrate	-	0.7990	79.90%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.6216	62.16%
CYP2C9 inhibition	-	0.7932	79.32%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	-	0.8936	89.36%
CYP2C8 inhibition	+	0.5163	51.63%
CYP inhibitory promiscuity	-	0.8275	82.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7758	77.58%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7544	75.44%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5541	55.41%
skin sensitisation	-	0.8808	88.08%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6985	69.85%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.8625	86.25%
Androgen receptor binding	+	0.5761	57.61%
Thyroid receptor binding	-	0.5234	52.34%
Glucocorticoid receptor binding	+	0.6495	64.95%
Aromatase binding	+	0.5686	56.86%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.7631	76.31%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6038	60.38%
Fish aquatic toxicity	+	0.8776	87.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.16%	94.66%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.33%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.29%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.35%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.25%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.97%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.95%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.20%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.52%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	88.44%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.01%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	87.94%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.11%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.90%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	85.31%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.87%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.74%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.69%	89.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.48%	92.12%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.23%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.48%	96.47%
CHEMBL3524	P56524	Histone deacetylase 4	83.26%	92.97%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.66%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.63%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	81.57%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.60%	96.90%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.04%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589182
• LOTUS: LTS0242115
• wikiData: Q105218103