Tridecaptin A1

Details

• Internal ID: 8c4dc1f2-da89-4f51-83a0-d87af48d3275
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(3R,6S)-3-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2R,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)CCC(CC(=O)NC(C(C)C)C(=O)NC(CCN)C(=O)NCC(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CO)C(=O)NC(CCN)C(=O)NC(CCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)O)O
• SMILES (Isomeric): CC[C@H](C)CC[C@H](CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O)O
• InChI: InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1
• InChI Key: BFWVEYLLAWYDQP-WSNTWWIMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₁₅N₁₇O₂₀
• Molecular Weight: 1550.80 g/mol
• Exact Mass: 1549.85042913 g/mol
• Topological Polar Surface Area (TPSA): 607.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -4.18
• H-Bond Acceptor: 21
• H-Bond Donor: 22
• Rotatable Bonds: 51

Synonyms

• CHEMBL3115747

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9642	96.42%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4623	46.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8490	84.90%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.8428	84.28%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9542	95.42%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8368	83.68%
CYP3A4 substrate	+	0.7124	71.24%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.5983	59.83%
CYP2C9 inhibition	-	0.8374	83.74%
CYP2C19 inhibition	-	0.7999	79.99%
CYP2D6 inhibition	-	0.8403	84.03%
CYP1A2 inhibition	-	0.8869	88.69%
CYP2C8 inhibition	+	0.6985	69.85%
CYP inhibitory promiscuity	-	0.6724	67.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7984	79.84%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7270	72.70%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6541	65.41%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8888	88.88%
Acute Oral Toxicity (c)	III	0.6128	61.28%
Estrogen receptor binding	-	0.5142	51.42%
Androgen receptor binding	+	0.6854	68.54%
Thyroid receptor binding	+	0.7796	77.96%
Glucocorticoid receptor binding	+	0.8345	83.45%
Aromatase binding	+	0.7857	78.57%
PPAR gamma	+	0.7748	77.48%
Honey bee toxicity	-	0.7308	73.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8899	88.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.46%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	99.35%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.83%	100.00%
CHEMBL3837	P07711	Cathepsin L	94.65%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.17%	98.33%
CHEMBL4581	P52732	Kinesin-like protein 1	93.61%	93.18%
CHEMBL230	P35354	Cyclooxygenase-2	90.86%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.66%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.26%	96.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.23%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.08%	99.15%
CHEMBL3176	O43603	Galanin receptor 2	89.09%	98.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.08%	100.00%
CHEMBL2535	P11166	Glucose transporter	88.93%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.48%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	88.19%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.23%	97.64%
CHEMBL4801	P29466	Caspase-1	87.19%	96.85%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.45%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL1781	P11387	DNA topoisomerase I	85.90%	97.00%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	85.28%	95.48%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.88%	94.62%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.19%	88.42%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.80%	97.53%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.63%	89.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.10%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.82%	89.50%
CHEMBL259	P32245	Melanocortin receptor 4	82.76%	95.38%
CHEMBL3401	O75469	Pregnane X receptor	82.59%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.48%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.20%	96.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.25%	82.86%
CHEMBL1293287	P14735	Insulin-degrading enzyme	80.86%	88.10%
CHEMBL2885	P07451	Carbonic anhydrase III	80.51%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76332415
• LOTUS: LTS0057572
• wikiData: Q77567790