Hypelcin B-I

Details

• Internal ID: 01742368-6af4-4a86-85b5-64948b8ee3e7
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C89H152N22O25/c1-45(2)41-50(44-112)94-63(120)51(33-36-57(90)114)95-64(121)52(35-38-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(47(5)6)99-67(124)55-31-29-39-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)54(42-46(3)4)98-72(129)82(13,14)103-65(122)53(34-37-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-32-30-40-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,120)(H,95,121)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t48?,50-,51-,52-,53?,54?,55-,56?,61?/m0/s1
• InChI Key: NBKNEPZRLHROFK-VGPOKWSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₅₂N₂₂O₂₅
• Molecular Weight: 1930.30 g/mol
• Exact Mass: 1929.12989842 g/mol
• Topological Polar Surface Area (TPSA): 708.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -4.40
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 52

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5562	55.62%
Caco-2	-	0.8581	85.81%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6423	64.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8523	85.23%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9293	92.93%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8601	86.01%
CYP3A4 substrate	+	0.7343	73.43%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7194	71.94%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.7386	73.86%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.8859	88.59%
CYP2C8 inhibition	+	0.6479	64.79%
CYP inhibitory promiscuity	-	0.9704	97.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7874	78.74%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6896	68.96%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6868	68.68%
Acute Oral Toxicity (c)	III	0.6408	64.08%
Estrogen receptor binding	-	0.5657	56.57%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.7670	76.70%
Glucocorticoid receptor binding	+	0.8292	82.92%
Aromatase binding	+	0.8128	81.28%
PPAR gamma	+	0.7951	79.51%
Honey bee toxicity	-	0.7555	75.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6235	62.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.17%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.91%	98.94%
CHEMBL1914	P06276	Butyrylcholinesterase	98.74%	95.00%
CHEMBL220	P22303	Acetylcholinesterase	98.59%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.54%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.83%	93.56%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.01%	92.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.99%	99.77%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.85%	87.16%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.60%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	96.45%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.36%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.12%	98.24%
CHEMBL237	P41145	Kappa opioid receptor	95.95%	98.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.31%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	95.19%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.96%	96.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.55%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL3176	O43603	Galanin receptor 2	94.32%	98.89%
CHEMBL236	P41143	Delta opioid receptor	94.08%	99.35%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.91%	97.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.82%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.41%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.90%	93.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.79%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.65%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.50%	94.00%
CHEMBL4123	P30989	Neurotensin receptor 1	92.45%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	92.35%	95.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.28%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.13%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.03%	97.64%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.95%	92.12%
CHEMBL221	P23219	Cyclooxygenase-1	91.57%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.86%	95.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.71%	88.42%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.65%	96.28%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.49%	90.08%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.35%	93.33%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.23%	83.14%
CHEMBL274	P51681	C-C chemokine receptor type 5	90.14%	98.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL4801	P29466	Caspase-1	89.89%	96.85%
CHEMBL206	P03372	Estrogen receptor alpha	89.75%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	89.07%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.25%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.85%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.62%	82.69%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.51%	96.90%
CHEMBL3468	P55210	Caspase-7	87.50%	95.68%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.16%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.80%	94.33%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	86.79%	98.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.37%	97.29%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.19%	81.29%
CHEMBL3776	Q14790	Caspase-8	85.64%	97.06%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.54%	97.50%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	85.05%	93.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.93%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.86%	96.33%
CHEMBL3018	Q9Y5Y6	Matriptase	84.77%	98.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.75%	96.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.73%	96.38%
CHEMBL2474	P53582	Methionine aminopeptidase 1	84.20%	97.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.05%	86.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.01%	98.75%
CHEMBL249	P25103	Neurokinin 1 receptor	83.81%	99.17%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.73%	98.46%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.00%	97.86%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.77%	92.80%
CHEMBL5028	O14672	ADAM10	82.73%	97.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	82.62%	97.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.61%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.75%	97.23%
CHEMBL230	P35354	Cyclooxygenase-2	81.46%	89.63%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.38%	83.10%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.81%	94.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.71%	82.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.56%	89.50%
CHEMBL3729	P22748	Carbonic anhydrase IV	80.46%	99.23%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.35%	99.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.35%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586779
• LOTUS: LTS0235969
• wikiData: Q77514247