12-carbamoylstreptothricin D acid

Details

• Internal ID: 44c8589c-5fe4-44a6-9bed-6dda6950ba5f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: (4S,5S)-2-[[3-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
• SMILES (Canonical): C(CC(CC(=O)NCCCC(CC(=O)NCCCC(CC(=O)NC1C(C(C(OC1NC2=NC(C(N2)C(CN)O)C(=O)O)COC(=O)N)O)O)N)N)N)CN
• SMILES (Isomeric): C(CC(CC(=O)NCCCC(CC(=O)NCCCC(CC(=O)NC1C(C(C(OC1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)COC(=O)N)O)O)N)N)N)CN
• InChI: InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(45)38-8-2-5-16(35)11-21(46)39-9-3-6-17(36)12-22(47)40-25-27(49)26(48)19(14-53-30(37)52)54-28(25)43-31-41-23(18(44)13-33)24(42-31)29(50)51/h15-19,23-28,44,48-49H,1-14,32-36H2,(H2,37,52)(H,38,45)(H,39,46)(H,40,47)(H,50,51)(H2,41,42,43)/t15?,16?,17?,18-,19?,23-,24+,25?,26?,27?,28?/m1/s1
• InChI Key: XWKGHODLELXRJG-SAWARPNVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₆₀N₁₂O₁₁
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.45045078 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -10.00
• Atomic LogP (AlogP): -6.61
• H-Bond Acceptor: 18
• H-Bond Donor: 15
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7152	71.52%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4514	45.14%
OATP2B1 inhibitior	-	0.7180	71.80%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7169	71.69%
P-glycoprotein inhibitior	+	0.7305	73.05%
P-glycoprotein substrate	+	0.6782	67.82%
CYP3A4 substrate	+	0.6714	67.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9808	98.08%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.9190	91.90%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.8779	87.79%
CYP2C8 inhibition	+	0.5905	59.05%
CYP inhibitory promiscuity	-	0.9914	99.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6315	63.15%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.7541	75.41%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4250	42.50%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6871	68.71%
skin sensitisation	-	0.8185	81.85%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7806	78.06%
Acute Oral Toxicity (c)	III	0.5282	52.82%
Estrogen receptor binding	+	0.7628	76.28%
Androgen receptor binding	+	0.6297	62.97%
Thyroid receptor binding	+	0.5252	52.52%
Glucocorticoid receptor binding	+	0.5863	58.63%
Aromatase binding	+	0.6885	68.85%
PPAR gamma	+	0.6936	69.36%
Honey bee toxicity	-	0.7442	74.42%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8740	87.40%

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	99.83%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.44%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.56%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.83%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.60%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.03%	85.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.53%	82.86%
CHEMBL2514	O95665	Neurotensin receptor 2	88.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.25%	96.90%
CHEMBL3891	P07384	Calpain 1	86.52%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL2185	Q96GD4	Serine/threonine-protein kinase Aurora-B	84.76%	96.80%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.75%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.70%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.60%	95.64%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.27%	96.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.03%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.95%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.26%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.38%	93.18%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.35%	94.33%
CHEMBL3776	Q14790	Caspase-8	82.31%	97.06%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.30%	96.47%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.26%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.08%	95.00%
CHEMBL5028	O14672	ADAM10	81.06%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.90%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585606
• LOTUS: LTS0100980
• wikiData: Q77483403