[(6E,8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 2-(cyclohexene-1-carbonylamino)propanoate

Details

• Internal ID: f3db9a16-1d14-48e8-ac1a-4033867d70d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(6E,8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 2-(cyclohexene-1-carbonylamino)propanoate
• SMILES (Canonical): CC1C(CC=CC=CC=CC(CC(=O)NC2=CC3=C(C(=C2O)CCC=C(C1O)C)SCC(=O)N3)OC)OC(=O)C(C)NC(=O)C4=CCCCC4
• SMILES (Isomeric): CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=CC3=C(C(=C2O)CC/C=C(\C1O)/C)SCC(=O)N3)OC)OC(=O)C(C)NC(=O)C4=CCCCC4
• InChI: InChI=1S/C38H49N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14-15,17,21,24-25,27,31,34,44-45H,8-10,13,16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5+,12-7+,17-11+,23-14-
• InChI Key: NVTIRGZIENXFCP-MHVOAVBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₉N₃O₈S
• Molecular Weight: 707.90 g/mol
• Exact Mass: 707.32403670 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.65
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7936	79.36%
Caco-2	-	0.8474	84.74%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7300	73.00%
OATP2B1 inhibitior	+	0.5757	57.57%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.8446	84.46%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9733	97.33%
P-glycoprotein inhibitior	+	0.7936	79.36%
P-glycoprotein substrate	+	0.7654	76.54%
CYP3A4 substrate	+	0.7299	72.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.8543	85.43%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	-	0.6688	66.88%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	+	0.7173	71.73%
CYP inhibitory promiscuity	-	0.8896	88.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3783	37.83%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6804	68.04%
skin sensitisation	-	0.8514	85.14%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8707	87.07%
Acute Oral Toxicity (c)	III	0.5985	59.85%
Estrogen receptor binding	+	0.8570	85.70%
Androgen receptor binding	+	0.7950	79.50%
Thyroid receptor binding	+	0.5650	56.50%
Glucocorticoid receptor binding	+	0.7969	79.69%
Aromatase binding	+	0.5698	56.98%
PPAR gamma	+	0.7341	73.41%
Honey bee toxicity	-	0.6526	65.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	98.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.03%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	93.22%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.45%	90.71%
CHEMBL2535	P11166	Glucose transporter	90.59%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.23%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.75%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	89.28%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	88.72%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.65%	97.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.61%	99.15%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.49%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.35%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.12%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.11%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.97%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.46%	89.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.05%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.91%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.10%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.54%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.50%	93.40%
CHEMBL5255	O00206	Toll-like receptor 4	80.42%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.04%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.01%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10372616
• LOTUS: LTS0006385
• wikiData: Q105186397