(8R)-8-[(6S)-6-hydroxytridecyl]-1,9,13-trimethyl-1,5,9,13-tetrazacycloheptadecan-6-one

Details

• Internal ID: a038beeb-c76e-48ff-a915-636c54863c77
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: (8R)-8-[(6S)-6-hydroxytridecyl]-1,9,13-trimethyl-1,5,9,13-tetrazacycloheptadecan-6-one
• SMILES (Canonical): CCCCCCCC(CCCCCC1CC(=O)NCCCN(CCCCN(CCCN1C)C)C)O
• SMILES (Isomeric): CCCCCCC[C@@H](CCCCC[C@@H]1CC(=O)NCCCN(CCCCN(CCCN1C)C)C)O
• InChI: InChI=1S/C29H60N4O2/c1-5-6-7-8-11-18-28(34)19-12-9-10-17-27-26-29(35)30-20-15-23-31(2)21-13-14-22-32(3)24-16-25-33(27)4/h27-28,34H,5-26H2,1-4H3,(H,30,35)/t27-,28+/m1/s1
• InChI Key: QWFMMZFSRPWZQB-IZLXSDGUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₆₀N₄O₂
• Molecular Weight: 496.80 g/mol
• Exact Mass: 496.47162717 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9357	93.57%
Caco-2	-	0.7346	73.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5705	57.05%
OATP2B1 inhibitior	-	0.5707	57.07%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7928	79.28%
P-glycoprotein inhibitior	-	0.5444	54.44%
P-glycoprotein substrate	+	0.7068	70.68%
CYP3A4 substrate	+	0.5946	59.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3758	37.58%
CYP3A4 inhibition	-	0.9074	90.74%
CYP2C9 inhibition	-	0.9342	93.42%
CYP2C19 inhibition	-	0.9472	94.72%
CYP2D6 inhibition	-	0.8106	81.06%
CYP1A2 inhibition	-	0.9174	91.74%
CYP2C8 inhibition	-	0.9440	94.40%
CYP inhibitory promiscuity	-	0.9956	99.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.8423	84.23%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.7092	70.92%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7133	71.33%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8948	89.48%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7566	75.66%
Acute Oral Toxicity (c)	III	0.6814	68.14%
Estrogen receptor binding	+	0.5781	57.81%
Androgen receptor binding	-	0.6853	68.53%
Thyroid receptor binding	+	0.5493	54.93%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5929	59.29%
PPAR gamma	+	0.5360	53.60%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5414	54.14%
Fish aquatic toxicity	-	0.8997	89.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.39%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.31%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.42%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.92%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.99%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.28%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.88%	90.08%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.55%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	87.90%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.68%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.41%	97.29%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.82%	93.99%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.63%	93.00%
CHEMBL217	P14416	Dopamine D2 receptor	84.90%	95.62%
CHEMBL299	P17252	Protein kinase C alpha	83.93%	98.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.89%	95.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.88%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.63%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL228	P31645	Serotonin transporter	81.72%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.16%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	81.02%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	80.58%	94.45%

Plants that contains it

• Albizia schimperiana

Cross-Links

• PubChem: 162908255
• LOTUS: LTS0100484
• wikiData: Q105229141