(2S,8S,11R,15S,22S)-22-butan-2-yl-15-(2-methylsulfanylethyl)-8-propan-2-yl-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

Details

• Internal ID: eefd978f-95f6-4e54-9710-66a533ba8cd3
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (2S,8S,11R,15S,22S)-22-butan-2-yl-15-(2-methylsulfanylethyl)-8-propan-2-yl-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
• InChI: InChI=1S/C30H43N7O4S4/c1-6-16(4)23-29-34-18(14-45-29)24(38)31-17(9-11-42-5)27-32-19(12-43-27)25(39)35-22(15(2)3)30(41)37-10-7-8-21(37)28-33-20(13-44-28)26(40)36-23/h14-17,19-23H,6-13H2,1-5H3,(H,31,38)(H,35,39)(H,36,40)/t16?,17-,19-,20?,21-,22-,23-/m0/s1
• InChI Key: LSEYSXPYKIZRFF-CFISBECPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₃N₇O₄S₄
• Molecular Weight: 694.00 g/mol
• Exact Mass: 693.22593757 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8602	86.02%
Caco-2	-	0.8413	84.13%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5736	57.36%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.8428	84.28%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7643	76.43%
P-glycoprotein inhibitior	+	0.7508	75.08%
P-glycoprotein substrate	+	0.7850	78.50%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	-	0.7819	78.19%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8916	89.16%
CYP2C9 inhibition	-	0.8005	80.05%
CYP2C19 inhibition	-	0.7214	72.14%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	+	0.6172	61.72%
CYP inhibitory promiscuity	-	0.9778	97.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6500	65.00%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9319	93.19%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.8970	89.70%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4825	48.25%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5767	57.67%
skin sensitisation	-	0.8477	84.77%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6812	68.12%
Acute Oral Toxicity (c)	III	0.6534	65.34%
Estrogen receptor binding	+	0.7564	75.64%
Androgen receptor binding	+	0.6731	67.31%
Thyroid receptor binding	+	0.5698	56.98%
Glucocorticoid receptor binding	+	0.6611	66.11%
Aromatase binding	+	0.7244	72.44%
PPAR gamma	+	0.6553	65.53%
Honey bee toxicity	-	0.7575	75.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8937	89.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.77%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.83%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.32%	85.14%
CHEMBL1978	P11511	Cytochrome P450 19A1	93.94%	91.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.65%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.32%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.78%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	90.36%	90.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.34%	99.18%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.28%	97.53%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.67%	98.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.51%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.98%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.47%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.47%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.80%	93.00%
CHEMBL2443	P49862	Kallikrein 7	84.54%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.10%	82.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.76%	89.34%
CHEMBL3691	Q13822	Autotaxin	83.24%	96.39%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.09%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.89%	94.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.58%	96.31%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.29%	96.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.27%	93.65%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.21%	99.29%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.15%	95.56%
CHEMBL1949	P62937	Cyclophilin A	81.01%	98.57%
CHEMBL3384	Q16512	Protein kinase N1	80.78%	80.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100916131
• LOTUS: LTS0219217
• wikiData: Q105156485