16,19-Dibenzyl-22-butan-2-yl-33-methyl-25,28-bis(2-methylpropyl)-3,9,15,18,21,24,27,30,33-nonazatetracyclo[29.2.1.03,7.09,13]tetratriacontane-2,8,14,17,20,23,26,29-octone

Details

• Internal ID: 4bcf5e42-9129-474c-9a73-5d670ac7ddc8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 16,19-dibenzyl-22-butan-2-yl-33-methyl-25,28-bis(2-methylpropyl)-3,9,15,18,21,24,27,30,33-nonazatetracyclo[29.2.1.03,7.09,13]tetratriacontane-2,8,14,17,20,23,26,29-octone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)N(C2)C)CC(C)C)CC(C)C
• SMILES (Isomeric): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)N(C2)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C52H75N9O8/c1-8-33(6)44-50(67)57-38(26-32(4)5)46(63)54-37(25-31(2)3)45(62)53-36-29-43(59(7)30-36)52(69)61-24-16-22-42(61)51(68)60-23-15-21-41(60)49(66)56-39(27-34-17-11-9-12-18-34)47(64)55-40(48(65)58-44)28-35-19-13-10-14-20-35/h9-14,17-20,31-33,36-44H,8,15-16,21-30H2,1-7H3,(H,53,62)(H,54,63)(H,55,64)(H,56,66)(H,57,67)(H,58,65)
• InChI Key: XRTMFBBEUNQBQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₅N₉O₈
• Molecular Weight: 954.20 g/mol
• Exact Mass: 953.57386038 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9014	90.14%
Caco-2	-	0.8630	86.30%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4267	42.67%
OATP2B1 inhibitior	-	0.7074	70.74%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9417	94.17%
P-glycoprotein inhibitior	+	0.7614	76.14%
P-glycoprotein substrate	+	0.8524	85.24%
CYP3A4 substrate	+	0.6706	67.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3756	37.56%
CYP3A4 inhibition	-	0.8369	83.69%
CYP2C9 inhibition	-	0.7954	79.54%
CYP2C19 inhibition	-	0.8765	87.65%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	-	0.9559	95.59%
CYP2C8 inhibition	-	0.6840	68.40%
CYP inhibitory promiscuity	-	0.9852	98.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6760	67.60%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.7916	79.16%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6983	69.83%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6105	61.05%
skin sensitisation	-	0.9106	91.06%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.7206	72.06%
Estrogen receptor binding	+	0.8295	82.95%
Androgen receptor binding	+	0.7267	72.67%
Thyroid receptor binding	+	0.5650	56.50%
Glucocorticoid receptor binding	+	0.6734	67.34%
Aromatase binding	+	0.6007	60.07%
PPAR gamma	+	0.7997	79.97%
Honey bee toxicity	-	0.7996	79.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9760	97.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.52%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.62%	97.64%
CHEMBL228	P31645	Serotonin transporter	94.68%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.09%	82.38%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.25%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.74%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	90.42%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	89.85%	92.97%
CHEMBL1978	P11511	Cytochrome P450 19A1	88.56%	91.76%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.35%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.09%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.88%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.57%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.89%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.42%	97.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.22%	92.67%
CHEMBL238	Q01959	Dopamine transporter	84.95%	95.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.92%	90.71%
CHEMBL3837	P07711	Cathepsin L	84.41%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	84.19%	95.93%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.81%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL4616	Q92847	Ghrelin receptor	82.70%	92.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.89%	99.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.45%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.90%	82.69%

Plants that contains it

• Linum usitatissimum

Cross-Links

• PubChem: 163192466
• LOTUS: LTS0213235
• wikiData: Q105340752