(6S,12S,19S,22S,25S)-19-methyl-12-(2-methylpropyl)-22-propan-2-yl-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone

Details

• Internal ID: db653749-7d95-47b3-a636-545749bcbde2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (6S,12S,19S,22S,25S)-19-methyl-12-(2-methylpropyl)-22-propan-2-yl-33-oxa-4,17-dithia-10,13,20,23,29,34,35,36-octazahexacyclo[29.2.1.12,5.115,18.06,10.025,29]hexatriaconta-1(34),2,5(36),15,18(35),31-hexaene-11,14,21,24,30-pentone
• SMILES (Canonical): CC1C2=NC(=CS2)C(=O)NC(C(=O)N3CCCC3C4=NC(=CS4)C5=NC(=CO5)C(=O)N6CCCC6C(=O)NC(C(=O)N1)C(C)C)CC(C)C
• SMILES (Isomeric): C[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C4=NC(=CS4)C5=NC(=CO5)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C
• InChI: InChI=1S/C33H42N8O6S2/c1-16(2)12-19-32(45)41-11-7-9-24(41)31-38-22(15-49-31)29-36-20(13-47-29)33(46)40-10-6-8-23(40)27(43)39-25(17(3)4)28(44)34-18(5)30-37-21(14-48-30)26(42)35-19/h13-19,23-25H,6-12H2,1-5H3,(H,34,44)(H,35,42)(H,39,43)/t18-,19-,23-,24-,25-/m0/s1
• InChI Key: FDDMSTZRSIHETC-ZGTHKHSNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂N₈O₆S₂
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.26687344 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6436	64.36%
Caco-2	-	0.8551	85.51%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4478	44.78%
OATP2B1 inhibitior	+	0.5717	57.17%
OATP1B1 inhibitior	+	0.8578	85.78%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8028	80.28%
P-glycoprotein inhibitior	+	0.7718	77.18%
P-glycoprotein substrate	+	0.7611	76.11%
CYP3A4 substrate	+	0.6550	65.50%
CYP2C9 substrate	-	0.7821	78.21%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.7110	71.10%
CYP2C9 inhibition	-	0.7783	77.83%
CYP2C19 inhibition	-	0.6541	65.41%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	-	0.7959	79.59%
CYP2C8 inhibition	+	0.5459	54.59%
CYP inhibitory promiscuity	-	0.9303	93.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.7664	76.64%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4248	42.48%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6343	63.43%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6782	67.82%
Acute Oral Toxicity (c)	III	0.6437	64.37%
Estrogen receptor binding	+	0.7708	77.08%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	+	0.5843	58.43%
Glucocorticoid receptor binding	+	0.6287	62.87%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.6643	66.43%
Honey bee toxicity	-	0.7700	77.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9234	92.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.40%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.03%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	95.50%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	95.29%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.87%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	94.53%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.15%	85.14%
CHEMBL3384	Q16512	Protein kinase N1	93.52%	80.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.96%	98.05%
CHEMBL230	P35354	Cyclooxygenase-2	92.76%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.27%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.99%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.60%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.74%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.53%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.43%	96.31%
CHEMBL3691	Q13822	Autotaxin	87.41%	96.39%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.39%	98.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.38%	88.56%
CHEMBL261	P00915	Carbonic anhydrase I	87.05%	96.76%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.49%	95.34%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.67%	94.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.19%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.77%	95.56%
CHEMBL1949	P62937	Cyclophilin A	84.12%	98.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.95%	99.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.46%	96.90%
CHEMBL228	P31645	Serotonin transporter	83.40%	95.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.07%	94.00%
CHEMBL2443	P49862	Kallikrein 7	80.93%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42640128
• LOTUS: LTS0207298
• wikiData: Q104993538