Parasin I

Details

• Internal ID: 9c243a9a-face-474d-8a5f-e01b7a4190a9
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCCCN)N
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)N)O
• InChI: InChI=1S/C82H154N34O24/c1-43(2)63(115-74(134)50(21-8-13-31-85)107-60(122)38-99-59(121)37-101-69(129)55(27-28-58(89)120)110-72(132)49(20-7-12-30-84)106-62(124)40-102-68(128)48(24-16-34-96-80(90)91)105-61(123)39-100-67(127)47(88)19-6-11-29-83)77(137)111-53(25-17-35-97-81(92)93)71(131)104-44(3)65(125)108-51(22-9-14-32-86)70(130)103-45(4)66(126)109-52(23-10-15-33-87)75(135)116-64(46(5)119)78(138)112-54(26-18-36-98-82(94)95)73(133)113-56(41-117)76(136)114-57(42-118)79(139)140/h43-57,63-64,117-119H,6-42,83-88H2,1-5H3,(H2,89,120)(H,99,121)(H,100,127)(H,101,129)(H,102,128)(H,103,130)(H,104,131)(H,105,123)(H,106,124)(H,107,122)(H,108,125)(H,109,126)(H,110,132)(H,111,137)(H,112,138)(H,113,133)(H,114,136)(H,115,134)(H,116,135)(H,139,140)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1
• InChI Key: NFEQUGKCQWAGLY-UAAVROCESA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₁₅₄N₃₄O₂₄
• Molecular Weight: 2000.30 g/mol
• Exact Mass: 1999.1875219 g/mol
• Topological Polar Surface Area (TPSA): 1010.00 Ų
• XlogP: -15.70
• Atomic LogP (AlogP): -15.59
• H-Bond Acceptor: 32
• H-Bond Donor: 38
• Rotatable Bonds: 76

Synonyms

• 219552-69-9
• KGRGKQGGKVRAKAKTRSS
• CHEMBL1240726
• RS-2018
• Parasin I (KGRGKQGGKVRAKAKTRSS-acid)
• J-014371

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5456	54.56%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7726	77.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8678	86.78%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9479	94.79%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.7835	78.35%
CYP3A4 substrate	+	0.6612	66.12%
CYP2C9 substrate	-	0.5984	59.84%
CYP2D6 substrate	-	0.8243	82.43%
CYP3A4 inhibition	-	0.8751	87.51%
CYP2C9 inhibition	-	0.8808	88.08%
CYP2C19 inhibition	-	0.8483	84.83%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.8628	86.28%
CYP2C8 inhibition	+	0.4593	45.93%
CYP inhibitory promiscuity	-	0.9824	98.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6173	61.73%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6905	69.05%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6291	62.91%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6977	69.77%
Acute Oral Toxicity (c)	III	0.6374	63.74%
Estrogen receptor binding	+	0.5411	54.11%
Androgen receptor binding	+	0.7447	74.47%
Thyroid receptor binding	+	0.7060	70.60%
Glucocorticoid receptor binding	+	0.7753	77.53%
Aromatase binding	+	0.7859	78.59%
PPAR gamma	+	0.7720	77.20%
Honey bee toxicity	-	0.7982	79.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.8481	84.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.73%	83.82%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.56%	98.94%
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.21%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.42%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	97.86%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	97.86%	85.00%
CHEMBL3018	Q9Y5Y6	Matriptase	97.73%	98.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.53%	96.67%
CHEMBL220	P22303	Acetylcholinesterase	97.37%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.32%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.87%	98.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.81%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.96%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL3176	O43603	Galanin receptor 2	95.86%	98.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.40%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.35%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.97%	98.05%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.79%	96.28%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.20%	96.03%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.89%	99.77%
CHEMBL1255126	O15151	Protein Mdm4	93.55%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.24%	93.56%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	93.13%	97.88%
CHEMBL221	P23219	Cyclooxygenase-1	92.85%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.84%	93.10%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.78%	92.32%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	92.60%	95.20%
CHEMBL2973	O75116	Rho-associated protein kinase 2	92.51%	96.73%
CHEMBL4581	P52732	Kinesin-like protein 1	92.40%	93.18%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.32%	95.71%
CHEMBL3776	Q14790	Caspase-8	92.22%	97.06%
CHEMBL249	P25103	Neurokinin 1 receptor	91.49%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.43%	95.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.07%	92.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.72%	93.00%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	89.82%	88.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.62%	91.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.24%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	89.00%	89.63%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.48%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.65%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.45%	100.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.19%	86.67%
CHEMBL1628481	P35414	Apelin receptor	86.74%	97.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.74%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.61%	96.90%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.40%	88.42%
CHEMBL340	P08684	Cytochrome P450 3A4	85.72%	91.19%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.14%	82.38%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	84.43%	93.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.30%	89.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.76%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.52%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.43%	94.33%
CHEMBL3308	P55212	Caspase-6	83.29%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.28%	94.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.24%	96.67%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	81.90%	97.15%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.72%	82.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.20%	97.09%
CHEMBL4444	P04070	Vitamin K-dependent protein C	81.20%	93.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.84%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.65%	94.66%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.14%	94.01%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.07%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16198073
• LOTUS: LTS0016459
• wikiData: Q105178415