Cerexin-D3

Details

• Internal ID: 717e5270-0b63-45f3-8fe5-59235d1ace9c
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-8-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)CCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)O)O
• SMILES (Isomeric): CCC(C)CCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)O)O
• InChI: InChI=1S/C66H101N15O17/c1-8-36(5)19-13-14-22-41(83)29-53(87)73-47(30-50(68)84)63(94)79-55(35(3)4)65(96)78-45(27-39-20-11-10-12-21-39)59(90)76-49(32-52(70)86)61(92)77-48(31-51(69)85)60(91)75-44(25-17-18-26-67)58(89)81-57(38(7)82)64(95)72-34-54(88)74-46(62(93)80-56(66(97)98)37(6)9-2)28-40-33-71-43-24-16-15-23-42(40)43/h10-12,15-16,20-21,23-24,33,35-38,41,44-49,55-57,71,82-83H,8-9,13-14,17-19,22,25-32,34,67H2,1-7H3,(H2,68,84)(H2,69,85)(H2,70,86)(H,72,95)(H,73,87)(H,74,88)(H,75,91)(H,76,90)(H,77,92)(H,78,96)(H,79,94)(H,80,93)(H,81,89)(H,97,98)
• InChI Key: AHAZEMDQNBAXRV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₁₀₁N₁₅O₁₇
• Molecular Weight: 1376.60 g/mol
• Exact Mass: 1375.74998681 g/mol
• Topological Polar Surface Area (TPSA): 540.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.29
• H-Bond Acceptor: 17
• H-Bond Donor: 18
• Rotatable Bonds: 46

Synonyms

• 2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-8-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• 2-((2-((2-((2-((6-amino-2-((4-amino-2-((4-amino-2-((2-((2-((4-amino-2-((3-hydroxy-8-methyldecanoyl)amino)-4-oxobutanoyl)amino)-3-methylbutanoyl)amino)-3-phenylpropanoyl)amino)-4-oxobutanoyl)amino)-4-oxobutanoyl)amino)hexanoyl)amino)-3-hydroxybutanoyl)amino)acetyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-methylpentanoic acid
• RefChem:124500
• 2-((2-((2-((2-((6-amino-2-((2-((2-((2-((2-((2-((1,3-dihydroxy-8-methyldecylidene)amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxy-3-phenylpropylidene)amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino)-1-hydroxyhexylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino)-3-methylpentanoate
• 2-[(2-{[2-({2-[(6-amino-2-{[2-({2-[(2-{[2-({2-[(1,3-dihydroxy-8-methyldecylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxyhexylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-3-methylpentanoate
• CHEBI:202298

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9469	94.69%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4515	45.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8470	84.70%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9750	97.50%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8524	85.24%
CYP3A4 substrate	+	0.7148	71.48%
CYP2C9 substrate	-	0.7875	78.75%
CYP2D6 substrate	-	0.7723	77.23%
CYP3A4 inhibition	-	0.6405	64.05%
CYP2C9 inhibition	-	0.8330	83.30%
CYP2C19 inhibition	-	0.8022	80.22%
CYP2D6 inhibition	-	0.8563	85.63%
CYP1A2 inhibition	-	0.8806	88.06%
CYP2C8 inhibition	+	0.6986	69.86%
CYP inhibitory promiscuity	-	0.7260	72.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7999	79.99%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7411	74.11%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8871	88.71%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7366	73.66%
Acute Oral Toxicity (c)	III	0.6034	60.34%
Estrogen receptor binding	+	0.5571	55.71%
Androgen receptor binding	+	0.7083	70.83%
Thyroid receptor binding	+	0.6967	69.67%
Glucocorticoid receptor binding	+	0.7928	79.28%
Aromatase binding	+	0.7507	75.07%
PPAR gamma	+	0.7456	74.56%
Honey bee toxicity	-	0.7557	75.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8986	89.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	99.16%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.44%	97.23%
CHEMBL3837	P07711	Cathepsin L	98.29%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.65%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.70%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.36%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.15%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.69%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.92%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	92.24%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.17%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.65%	96.28%
CHEMBL4581	P52732	Kinesin-like protein 1	90.72%	93.18%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.48%	100.00%
CHEMBL2535	P11166	Glucose transporter	90.37%	98.75%
CHEMBL3176	O43603	Galanin receptor 2	90.03%	98.89%
CHEMBL2885	P07451	Carbonic anhydrase III	89.69%	87.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	87.51%	98.94%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.40%	88.42%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	87.03%	95.48%
CHEMBL1914	P06276	Butyrylcholinesterase	86.71%	95.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.99%	89.33%
CHEMBL4393	P39900	Matrix metalloproteinase 12	85.68%	92.22%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.41%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	84.71%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.99%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.85%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.70%	89.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.15%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.26%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.21%	94.66%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.82%	82.86%
CHEMBL1781	P11387	DNA topoisomerase I	81.82%	97.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.47%	88.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.57%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.37%	91.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.09%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584502
• LOTUS: LTS0028111
• wikiData: Q77370493