methyl N-[(1R,4Z,8S,13E)-1-hydroxy-8-[(2R,3R,4R,5R,6R)-4-hydroxy-5-[(1S)-2-hydroxy-1-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyethyl]-3-[(2S,4S,5R)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate

Details

• Internal ID: fb8999f3-2633-49bf-bbe6-740ca28bd3c8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: methyl N-[(1R,4Z,8S,13E)-1-hydroxy-8-[(2R,3R,4R,5R,6R)-4-hydroxy-5-[(1S)-2-hydroxy-1-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyethyl]-3-[(2S,4S,5R)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate
• InChI: InChI=1S/C43H62N2O14S5/c1-23(2)44-27-22-54-33(19-31(27)52-5)59-37-39(49)43(61-8,32(21-46)58-34-18-28(47)38(60-7)24(3)55-34)25(4)56-40(37)57-30-14-12-10-11-13-16-42(51)20-29(48)36(45-41(50)53-6)35(30)26(42)15-17-63-64-62-9/h10-11,15,23-25,27-28,30-34,37-40,44,46-47,49,51H,17-22H2,1-9H3,(H,45,50)/b11-10-,26-15+/t24-,25-,27-,28+,30+,31+,32+,33+,34+,37-,38-,39-,40+,42+,43-/m1/s1
• InChI Key: PYODOXNMJUJHHR-XYIMKZGVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₂N₂O₁₄S₅
• Molecular Weight: 991.30 g/mol
• Exact Mass: 990.28046052 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7775	77.75%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5560	55.60%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9702	97.02%
P-glycoprotein inhibitior	+	0.7541	75.41%
P-glycoprotein substrate	+	0.8289	82.89%
CYP3A4 substrate	+	0.7536	75.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	+	0.5958	59.58%
CYP2C9 inhibition	-	0.7275	72.75%
CYP2C19 inhibition	-	0.6559	65.59%
CYP2D6 inhibition	-	0.8641	86.41%
CYP1A2 inhibition	-	0.7132	71.32%
CYP2C8 inhibition	+	0.7644	76.44%
CYP inhibitory promiscuity	-	0.6498	64.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4963	49.63%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.7517	75.17%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8042	80.42%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8236	82.36%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.5557	55.57%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.7462	74.62%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	+	0.7069	70.69%
Aromatase binding	+	0.7010	70.10%
PPAR gamma	+	0.7744	77.44%
Honey bee toxicity	-	0.5917	59.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9849	98.49%

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	98.08%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.59%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.17%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	95.97%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	94.24%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.11%	91.07%
CHEMBL4208	P20618	Proteasome component C5	91.96%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.87%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.40%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.79%	89.34%
CHEMBL4015	P41597	C-C chemokine receptor type 2	87.62%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.54%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL5028	O14672	ADAM10	85.25%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.19%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.03%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.80%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.74%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.17%	89.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.43%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.70%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.48%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.75%	95.71%
CHEMBL1914	P06276	Butyrylcholinesterase	80.10%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.09%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185915
• LOTUS: LTS0196932
• wikiData: Q105216678