Carbamoylstreptothricin F

Details

• Internal ID: 0162d7c4-4be7-4934-aa76-b7d24c9c215f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3,6-diaminohexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
• SMILES (Canonical): C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)COC(=O)N)O)O)NC(=O)CC(CCCN)N)O
• SMILES (Isomeric): C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)COC(=O)N)O)O)NC(=O)C[C@H](CCCN)N)O
• InChI: InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(29)24-13-15(31)14(30)9(6-34-18(22)33)35-17(13)27-19-25-11-8(28)5-23-16(32)12(11)26-19/h7-9,11-15,17,28,30-31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,29)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
• InChI Key: QKISHOFSKGAMRK-VLSXYIQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄N₈O₈
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.24996007 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -5.75
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5201	52.01%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.3860	38.60%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5745	57.45%
P-glycoprotein inhibitior	-	0.4929	49.29%
P-glycoprotein substrate	+	0.6471	64.71%
CYP3A4 substrate	+	0.6609	66.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.9108	91.08%
CYP2C19 inhibition	-	0.8922	89.22%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.8542	85.42%
CYP2C8 inhibition	+	0.5455	54.55%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6123	61.23%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9497	94.97%
Skin irritation	-	0.7585	75.85%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6555	65.55%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7830	78.30%
Acute Oral Toxicity (c)	III	0.5229	52.29%
Estrogen receptor binding	+	0.5381	53.81%
Androgen receptor binding	-	0.4838	48.38%
Thyroid receptor binding	+	0.5398	53.98%
Glucocorticoid receptor binding	+	0.5664	56.64%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.6069	60.69%
Honey bee toxicity	-	0.7738	77.38%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7528	75.28%

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	99.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.07%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.05%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.98%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.02%	99.17%
CHEMBL204	P00734	Thrombin	93.01%	96.01%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.91%	89.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.68%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.48%	90.71%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.79%	82.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.38%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.90%	90.08%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	86.41%	80.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.15%	94.33%
CHEMBL2514	O95665	Neurotensin receptor 2	84.27%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.61%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.40%	99.23%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	83.17%	95.20%
CHEMBL4581	P52732	Kinesin-like protein 1	82.94%	93.18%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.92%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.77%	88.84%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.74%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.63%	98.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.97%	95.56%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.33%	97.03%
CHEMBL5957	P21589	5'-nucleotidase	80.92%	97.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.77%	95.64%
CHEMBL226	P30542	Adenosine A1 receptor	80.40%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102039154
• LOTUS: LTS0031185
• wikiData: Q77570425