Paltolide A

Details

• Internal ID: 99416c06-a64c-4512-9061-773a69160487
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(3S,6S,9S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C)CC(C)C
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C)CC(C)C
• InChI: InChI=1S/C39H61N11O8/c1-21(2)17-29-35(54)47-30(18-22(3)4)36(55)48-31(19-24-20-44-26-12-7-6-11-25(24)26)33(52)42-15-9-8-13-27(34(53)45-23(5)32(51)46-29)49-39(58)50-28(37(56)57)14-10-16-43-38(40)41/h6-7,11-12,20-23,27-31,44H,8-10,13-19H2,1-5H3,(H,42,52)(H,45,53)(H,46,51)(H,47,54)(H,48,55)(H,56,57)(H4,40,41,43)(H2,49,50,58)/t23-,27+,28-,29-,30-,31-/m0/s1
• InChI Key: XOVLFOXGZHDKTM-DMAUZYNGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₁N₁₁O₈
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.47045795 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 8
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

• CHEMBL1077089

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9114	91.14%
Caco-2	-	0.8732	87.32%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5306	53.06%
OATP2B1 inhibitior	+	0.5612	56.12%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9723	97.23%
P-glycoprotein inhibitior	+	0.7512	75.12%
P-glycoprotein substrate	+	0.8506	85.06%
CYP3A4 substrate	+	0.7201	72.01%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8307	83.07%
CYP3A4 inhibition	-	0.8854	88.54%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	+	0.5723	57.23%
CYP inhibitory promiscuity	-	0.9633	96.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.7710	77.10%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4444	44.44%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6101	61.01%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	+	0.8090	80.90%
Androgen receptor binding	+	0.6528	65.28%
Thyroid receptor binding	+	0.5824	58.24%
Glucocorticoid receptor binding	-	0.5061	50.61%
Aromatase binding	+	0.6627	66.27%
PPAR gamma	+	0.7603	76.03%
Honey bee toxicity	-	0.8053	80.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8829	88.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.49%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.72%	88.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.64%	93.56%
CHEMBL4644	P41968	Melanocortin receptor 3	92.44%	99.52%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.32%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.86%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.58%	90.71%
CHEMBL4608	P33032	Melanocortin receptor 5	91.44%	97.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.33%	83.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.08%	98.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.69%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.18%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.70%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.24%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	88.03%	90.20%
CHEMBL2535	P11166	Glucose transporter	87.70%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.63%	88.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.41%	96.00%
CHEMBL259	P32245	Melanocortin receptor 4	87.01%	95.38%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.18%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.21%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.96%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.66%	97.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.66%	91.81%
CHEMBL3837	P07711	Cathepsin L	83.48%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	83.22%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.72%	93.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.44%	82.86%
CHEMBL5028	O14672	ADAM10	81.42%	97.50%
CHEMBL204	P00734	Thrombin	80.00%	96.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45378271
• LOTUS: LTS0023855
• wikiData: Q105337955