Xenopsin (XP)

Details

• Internal ID: 10c4558c-19ac-4912-a9c3-86d61bfd9e84
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C47H73N13O10/c1-5-27(4)39(44(67)58-35(46(69)70)22-26(2)3)59-42(65)34(23-28-24-52-30-13-7-6-12-29(28)30)57-43(66)36-16-11-21-60(36)45(68)33(15-10-20-51-47(49)50)56-41(64)31(14-8-9-19-48)55-38(62)25-53-40(63)32-17-18-37(61)54-32/h6-7,12-13,24,26-27,31-36,39,52H,5,8-11,14-23,25,48H2,1-4H3,(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,57,66)(H,58,67)(H,59,65)(H,69,70)(H4,49,50,51)/t27-,31-,32-,33-,34-,35-,36-,39-/m0/s1
• InChI Key: VVZLRNZUCNGJQY-KITDWFFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₃N₁₃O₁₀
• Molecular Weight: 980.20 g/mol
• Exact Mass: 979.56033558 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 11
• H-Bond Donor: 12
• Rotatable Bonds: 28

Synonyms

• 51827-01-1
• VVZLRNZUCNGJQY-KITDWFFGSA-N
• HY-P0253
• MFCD00076291
• (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9169	91.69%
Caco-2	-	0.8687	86.87%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4237	42.37%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.7009	70.09%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9661	96.61%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.8665	86.65%
CYP3A4 substrate	+	0.7472	74.72%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.8573	85.73%
CYP2C9 inhibition	-	0.8050	80.50%
CYP2C19 inhibition	-	0.8023	80.23%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.8263	82.63%
CYP2C8 inhibition	+	0.7293	72.93%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7770	77.70%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4022	40.22%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8656	86.56%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8674	86.74%
Acute Oral Toxicity (c)	III	0.5735	57.35%
Estrogen receptor binding	+	0.7935	79.35%
Androgen receptor binding	-	0.5188	51.88%
Thyroid receptor binding	+	0.5450	54.50%
Glucocorticoid receptor binding	-	0.5309	53.09%
Aromatase binding	+	0.6925	69.25%
PPAR gamma	+	0.7336	73.36%
Honey bee toxicity	-	0.7223	72.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8730	87.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.96%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.55%	98.33%
CHEMBL230	P35354	Cyclooxygenase-2	99.15%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.47%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	98.45%	100.00%
CHEMBL204	P00734	Thrombin	98.00%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.43%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.88%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.21%	97.09%
CHEMBL4123	P30989	Neurotensin receptor 1	96.13%	96.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.05%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.89%	94.66%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.86%	96.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.55%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.07%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	93.89%	98.10%
CHEMBL4644	P41968	Melanocortin receptor 3	93.60%	99.52%
CHEMBL1255126	O15151	Protein Mdm4	93.55%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.99%	88.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.94%	97.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.90%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.78%	93.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.41%	90.71%
CHEMBL259	P32245	Melanocortin receptor 4	92.36%	95.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.22%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.16%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.39%	90.08%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.35%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.34%	95.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.18%	98.24%
CHEMBL2535	P11166	Glucose transporter	91.00%	98.75%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.81%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.76%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.37%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.30%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.82%	98.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.66%	89.62%
CHEMBL5028	O14672	ADAM10	88.56%	97.50%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	88.14%	82.50%
CHEMBL3176	O43603	Galanin receptor 2	87.98%	98.89%
CHEMBL255	P29275	Adenosine A2b receptor	87.91%	98.59%
CHEMBL340	P08684	Cytochrome P450 3A4	87.71%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.52%	93.03%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	87.44%	95.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.16%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.88%	82.38%
CHEMBL1808	P12821	Angiotensin-converting enzyme	86.36%	93.39%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.26%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.18%	90.71%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.05%	96.28%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.88%	97.56%
CHEMBL4208	P20618	Proteasome component C5	84.55%	90.00%
CHEMBL4608	P33032	Melanocortin receptor 5	84.11%	97.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.10%	93.99%
CHEMBL4581	P52732	Kinesin-like protein 1	84.06%	93.18%
CHEMBL221	P23219	Cyclooxygenase-1	83.90%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	83.89%	94.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.58%	95.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.46%	83.10%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.41%	93.10%
CHEMBL3729	P22748	Carbonic anhydrase IV	83.39%	99.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.33%	99.23%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.50%	96.67%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.23%	90.24%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.21%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11766461
• LOTUS: LTS0052475
• wikiData: Q105297964