Tylopeptin B

Details

• Internal ID: 49bb67da-8bd5-4c18-a336-f0ab1d9a16f0
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
• InChI: InChI=1S/C72H118N18O19/c1-35(2)29-43(33-91)80-58(100)47(26-28-52(74)95)83-65(107)70(15,16)87-60(102)48(30-36(3)4)82-55(97)39(8)77-63(105)68(11,12)88-61(103)50(34-92)84-66(108)69(13,14)86-56(98)40(9)76-57(99)46(25-27-51(73)94)81-54(96)38(7)78-64(106)71(17,18)90-67(109)72(19,20)89-62(104)53(37(5)6)85-59(101)49(79-41(10)93)31-42-32-75-45-24-22-21-23-44(42)45/h21-24,32,35-40,43,46-50,53,75,91-92H,25-31,33-34H2,1-20H3,(H2,73,94)(H2,74,95)(H,76,99)(H,77,105)(H,78,106)(H,79,93)(H,80,100)(H,81,96)(H,82,97)(H,83,107)(H,84,108)(H,85,101)(H,86,98)(H,87,102)(H,88,103)(H,89,104)(H,90,109)/t38-,39-,40-,43-,46-,47-,48-,49-,50-,53-/m0/s1
• InChI Key: KAKBBMJKOKAIHQ-LPVJTGJPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₁₈N₁₈O₁₉
• Molecular Weight: 1539.80 g/mol
• Exact Mass: 1538.88206361 g/mol
• Topological Polar Surface Area (TPSA): 579.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -3.62
• H-Bond Acceptor: 19
• H-Bond Donor: 20
• Rotatable Bonds: 44

Synonyms

• CHEMBL4213239

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9356	93.56%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4547	45.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8668	86.68%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.7699	76.99%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9622	96.22%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8996	89.96%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.7372	73.72%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.7730	77.30%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.8153	81.53%
CYP2C8 inhibition	+	0.6439	64.39%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7960	79.60%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7077	70.77%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5512	55.12%
skin sensitisation	-	0.8686	86.86%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.6178	61.78%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7376	73.76%
Thyroid receptor binding	+	0.7443	74.43%
Glucocorticoid receptor binding	+	0.8082	80.82%
Aromatase binding	+	0.8064	80.64%
PPAR gamma	+	0.7944	79.44%
Honey bee toxicity	-	0.7462	74.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.7275	72.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.96%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.16%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.14%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.43%	83.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.07%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	94.48%	95.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.96%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.91%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.34%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.92%	98.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.86%	97.64%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.64%	96.28%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.05%	89.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.98%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.64%	99.17%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.22%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	88.22%	98.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.21%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.96%	92.80%
CHEMBL2996	Q05655	Protein kinase C delta	87.25%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.79%	96.90%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	86.77%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	85.53%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.16%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	85.13%	98.59%
CHEMBL5028	O14672	ADAM10	84.47%	97.50%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.30%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.76%	97.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.07%	88.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.80%	94.45%
CHEMBL4072	P07858	Cathepsin B	82.68%	93.67%
CHEMBL1255126	O15151	Protein Mdm4	82.63%	90.20%
CHEMBL340	P08684	Cytochrome P450 3A4	82.25%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.02%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.22%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.87%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.80%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	80.05%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10441590
• LOTUS: LTS0056979
• wikiData: Q77574194