N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18R,21E,28S,29S,30S)-30-[(2S,4R,5S,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

Details

• Internal ID: 314b768e-fa99-4127-ad97-b422d4884d82
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18R,21E,28S,29S,30S)-30-[(2S,4R,5S,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
• SMILES (Canonical): CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)NC(=C(C)OC)C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)N(C)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)N[C@@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)N(C)C
• InChI: InChI=1S/C61H60N14O17S5/c1-22(48(62)78)63-49(79)32-19-96-57(69-32)43-36(77)12-27-41(71-43)31-17-94-55(66-31)30-16-90-59(84)42-28-15-88-45(46(60(85)89-14-26-10-9-11-29(64-42)38(26)28)92-37-13-61(5,86)47(75(6)7)25(4)91-37)44(58-70-33(20-97-58)50(80)65-30)74-52(82)35-21-95-56(68-35)40(24(3)87-8)73-53(83)39(23(2)76)72-51(81)34-18-93-54(27)67-34/h9-12,17-21,23,25,30,37,39,44-47,64,76-77,86H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,65,80)(H,72,81)(H,73,83)(H,74,82)/b40-24+/t23-,25-,30-,37-,39+,44-,45-,46-,47-,61+/m0/s1
• InChI Key: LKZVTFMHIPKLAI-YOEDDFKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₆₀N₁₄O₁₇S₅
• Molecular Weight: 1421.50 g/mol
• Exact Mass: 1420.28644237 g/mol
• Topological Polar Surface Area (TPSA): 576.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 29
• 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	+	0.6582	65.82%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5016	50.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.8009	80.09%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9559	95.59%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8674	86.74%
CYP3A4 substrate	+	0.7642	76.42%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.7670	76.70%
CYP2C9 inhibition	-	0.7442	74.42%
CYP2C19 inhibition	-	0.7056	70.56%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	+	0.8520	85.20%
CYP inhibitory promiscuity	-	0.7710	77.10%
UGT catelyzed	+	0.6159	61.59%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5118	51.18%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7129	71.29%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5145	51.45%
skin sensitisation	-	0.8326	83.26%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8447	84.47%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	+	0.5388	53.88%
Androgen receptor binding	+	0.7805	78.05%
Thyroid receptor binding	+	0.7817	78.17%
Glucocorticoid receptor binding	+	0.8252	82.52%
Aromatase binding	+	0.7813	78.13%
PPAR gamma	+	0.8248	82.48%
Honey bee toxicity	-	0.5902	59.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9751	97.51%

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	99.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.41%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	99.07%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	99.04%	93.03%
CHEMBL2581	P07339	Cathepsin D	98.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.26%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	97.63%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.14%	99.23%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	96.62%	80.96%
CHEMBL4302	P08183	P-glycoprotein 1	96.42%	92.98%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.08%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.49%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	95.21%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.96%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.54%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.18%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.85%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	93.13%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.82%	95.64%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.75%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.47%	99.15%
CHEMBL2535	P11166	Glucose transporter	90.10%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.31%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.11%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.64%	88.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.34%	95.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.01%	93.10%
CHEMBL261	P00915	Carbonic anhydrase I	87.91%	96.76%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.14%	96.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.13%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.49%	91.24%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	85.97%	81.14%
CHEMBL3384	Q16512	Protein kinase N1	85.84%	80.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.91%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.57%	92.88%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	84.44%	80.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.40%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.34%	96.77%
CHEMBL1255126	O15151	Protein Mdm4	83.73%	90.20%
CHEMBL4531	P17931	Galectin-3	83.56%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.23%	92.94%
CHEMBL5028	O14672	ADAM10	82.39%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.17%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.01%	97.50%
CHEMBL205	P00918	Carbonic anhydrase II	80.98%	98.44%
CHEMBL4208	P20618	Proteasome component C5	80.98%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162887138
• LOTUS: LTS0143961
• wikiData: Q105153377