Iizlikhgmwghpv-obrbypsjsa-

Details

• Internal ID: b58c10a8-acb1-4c9a-8fad-4b8d4eb7092e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S)-9,21-bis[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-3-yl]acetamide
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)N1)C(C)CC)CC(C)C)CC(=O)N)CC4=CNC5=CC=CC=C54
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)CC(C)C)CC(=O)N)CC4=CNC5=CC=CC=C54
• InChI: InChI=1S/C45H66N10O9/c1-7-25(5)37-43(62)48-23-36(57)54-17-11-15-33(54)42(61)53-38(26(6)8-2)44(63)50-31(20-27-22-47-29-14-10-9-13-28(27)29)39(58)51-32(21-35(46)56)45(64)55-18-12-16-34(55)41(60)49-30(19-24(3)4)40(59)52-37/h9-10,13-14,22,24-26,30-34,37-38,47H,7-8,11-12,15-21,23H2,1-6H3,(H2,46,56)(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t25-,26-,30-,31-,32-,33-,34-,37-,38-/m0/s1
• InChI Key: IIZLIKHGMWGHPV-OBRBYPSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₆N₁₀O₉
• Molecular Weight: 891.10 g/mol
• Exact Mass: 890.50142372 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

• InChI=1/C45H66N10O9/c1-7-25(5)37-43(62)48-23-36(57)54-17-11-15-33(54)42(61)53-38(26(6)8-2)44(63)50-31(20-27-22-47-29-14-10-9-13-28(27)29)39(58)51-32(21-35(46)56)45(64)55-18-12-16-34(55)41(60)49-30(19-24(3)4)40(59)52-37/h9-10,13-14,22,24-26,30-34,37-38,47H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9484	94.84%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4284	42.84%
OATP2B1 inhibitior	-	0.7104	71.04%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.7858	78.58%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9501	95.01%
P-glycoprotein inhibitior	+	0.7651	76.51%
P-glycoprotein substrate	+	0.8692	86.92%
CYP3A4 substrate	+	0.7063	70.63%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8244	82.44%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.7786	77.86%
CYP2C19 inhibition	-	0.8213	82.13%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8522	85.22%
CYP2C8 inhibition	+	0.5629	56.29%
CYP inhibitory promiscuity	-	0.8412	84.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9096	90.96%
Skin irritation	-	0.7915	79.15%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3628	36.28%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6341	63.41%
skin sensitisation	-	0.8926	89.26%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6048	60.48%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	+	0.8286	82.86%
Androgen receptor binding	+	0.6522	65.22%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	-	0.4894	48.94%
Aromatase binding	+	0.6357	63.57%
PPAR gamma	+	0.7778	77.78%
Honey bee toxicity	-	0.7889	78.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7324	73.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.89%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.59%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.34%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.82%	88.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.68%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.21%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.41%	97.64%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.99%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.07%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.04%	89.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.82%	92.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.49%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.47%	94.45%
CHEMBL2443	P49862	Kallikrein 7	88.89%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.53%	93.03%
CHEMBL3524	P56524	Histone deacetylase 4	88.11%	92.97%
CHEMBL4071	P08311	Cathepsin G	86.83%	94.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.83%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.61%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.60%	90.17%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.93%	99.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.90%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	84.17%	94.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.11%	89.62%
CHEMBL2535	P11166	Glucose transporter	83.82%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	82.87%	95.62%
CHEMBL228	P31645	Serotonin transporter	82.56%	95.51%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.39%	94.66%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.22%	96.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.05%	99.18%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.50%	95.00%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 11147317
• LOTUS: LTS0174414
• wikiData: Q105113848