beta-Pompilidotoxin

Details

• Internal ID: d55b9222-4a85-46f5-920d-55c31a40e1e0
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCCN=C(N)N)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
• InChI: InChI=1S/C71H124N22O17/c1-11-40(9)56(93-62(103)44(23-16-17-27-72)86-69(110)57(41(10)12-2)92-59(100)43(73)22-18-28-80-70(76)77)68(109)82-35-54(96)83-48(31-38(5)6)63(104)89-50(33-42-20-14-13-15-21-42)65(106)90-51(34-55(97)98)66(107)85-46(25-26-53(74)95)61(102)88-49(32-39(7)8)64(105)91-52(36-94)67(108)84-45(24-19-29-81-71(78)79)60(101)87-47(58(75)99)30-37(3)4/h13-15,20-21,37-41,43-52,56-57,94H,11-12,16-19,22-36,72-73H2,1-10H3,(H2,74,95)(H2,75,99)(H,82,109)(H,83,96)(H,84,108)(H,85,107)(H,86,110)(H,87,101)(H,88,102)(H,89,104)(H,90,106)(H,91,105)(H,92,100)(H,93,103)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
• InChI Key: YBOJYGJMKPMNRC-QRIWDNSUSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₂₄N₂₂O₁₇
• Molecular Weight: 1557.90 g/mol
• Exact Mass: 1556.95148058 g/mol
• Topological Polar Surface Area (TPSA): 674.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -5.31
• H-Bond Acceptor: 20
• H-Bond Donor: 22
• Rotatable Bonds: 55

Synonyms

• 216064-36-7
• RIKIGLFDQLSRL
• -Pompilidotoxin
• ?-Pompilidotoxin
• ?-PMTX
• CHEMBL4450634
• AKOS024456654
• PD079057

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8590	85.90%
Caco-2	-	0.8660	86.60%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6903	69.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8542	85.42%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9631	96.31%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8668	86.68%
CYP3A4 substrate	+	0.7024	70.24%
CYP2C9 substrate	-	0.5964	59.64%
CYP2D6 substrate	-	0.8113	81.13%
CYP3A4 inhibition	-	0.7401	74.01%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.7843	78.43%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	-	0.8749	87.49%
CYP2C8 inhibition	+	0.6783	67.83%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7175	71.75%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6239	62.39%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5956	59.56%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	+	0.5312	53.12%
Androgen receptor binding	+	0.6929	69.29%
Thyroid receptor binding	+	0.7027	70.27%
Glucocorticoid receptor binding	+	0.7885	78.85%
Aromatase binding	+	0.8015	80.15%
PPAR gamma	+	0.7394	73.94%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8035	80.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.38%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	99.32%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	98.79%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.25%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.43%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.30%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	97.15%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.09%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.94%	98.94%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.82%	96.67%
CHEMBL236	P41143	Delta opioid receptor	94.71%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.56%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.51%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.89%	96.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.61%	88.42%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.77%	98.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.52%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.34%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.41%	90.71%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.00%	100.00%
CHEMBL4801	P29466	Caspase-1	88.19%	96.85%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.70%	89.33%
CHEMBL2535	P11166	Glucose transporter	87.29%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.09%	96.37%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.81%	97.64%
CHEMBL3776	Q14790	Caspase-8	86.77%	97.06%
CHEMBL230	P35354	Cyclooxygenase-2	86.32%	89.63%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.32%	91.71%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.30%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	86.20%	83.82%
CHEMBL3018	Q9Y5Y6	Matriptase	85.98%	98.33%
CHEMBL3176	O43603	Galanin receptor 2	85.60%	98.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.46%	82.69%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.36%	86.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.32%	96.47%
CHEMBL4581	P52732	Kinesin-like protein 1	85.10%	93.18%
CHEMBL2885	P07451	Carbonic anhydrase III	84.91%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.14%	91.81%
CHEMBL3401	O75469	Pregnane X receptor	84.06%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.48%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.99%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	81.99%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	81.75%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.36%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90479801
• LOTUS: LTS0175541
• wikiData: Q105345957