Patellin 3

Details

• Internal ID: 4925a570-b7b8-4834-ac78-f284cd89e560
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,5S,8S,14S,17S,23S,26S,29R)-26-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,23-bis(2-methylpropyl)-14-propan-2-yl-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
• InChI: InChI=1S/C48H78N8O9S/c1-15-47(11,12)64-29(9)37-43(61)50-32(24-27(5)6)45(62)55-21-17-19-34(55)40(58)52-36(28(7)8)46(63)56-22-18-20-35(56)41(59)54-38(30(10)65-48(13,14)16-2)42(60)49-31(23-26(3)4)44-51-33(25-66-44)39(57)53-37/h15-16,26-38H,1-2,17-25H2,3-14H3,(H,49,60)(H,50,61)(H,52,58)(H,53,57)(H,54,59)/t29-,30?,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
• InChI Key: FOCOTNVJSJLTEU-YCDZJTNJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈N₈O₉S
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.56124727 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5836	58.36%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5140	51.40%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9571	95.71%
P-glycoprotein inhibitior	+	0.7514	75.14%
P-glycoprotein substrate	+	0.7406	74.06%
CYP3A4 substrate	+	0.6752	67.52%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.6379	63.79%
CYP2C9 inhibition	-	0.8155	81.55%
CYP2C19 inhibition	-	0.7323	73.23%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	-	0.8449	84.49%
CYP2C8 inhibition	+	0.4808	48.08%
CYP inhibitory promiscuity	-	0.9416	94.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5462	54.62%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7489	74.89%
Skin corrosion	-	0.9051	90.51%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4562	45.62%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5363	53.63%
skin sensitisation	-	0.8274	82.74%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5800	58.00%
Acute Oral Toxicity (c)	III	0.5954	59.54%
Estrogen receptor binding	+	0.7866	78.66%
Androgen receptor binding	+	0.7307	73.07%
Thyroid receptor binding	+	0.6041	60.41%
Glucocorticoid receptor binding	+	0.6560	65.60%
Aromatase binding	+	0.6315	63.15%
PPAR gamma	+	0.7876	78.76%
Honey bee toxicity	-	0.7250	72.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9609	96.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.31%	97.25%
CHEMBL3524	P56524	Histone deacetylase 4	98.11%	92.97%
CHEMBL1902	P62942	FK506-binding protein 1A	97.09%	97.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.97%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.04%	82.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.91%	99.18%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.58%	96.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.38%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.72%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.31%	94.66%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.29%	90.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.02%	98.05%
CHEMBL228	P31645	Serotonin transporter	87.60%	95.51%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.61%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.00%	93.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.80%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.48%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.34%	90.93%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.02%	98.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.80%	94.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.28%	96.90%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.09%	93.40%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.28%	94.78%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.09%	91.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.54%	96.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.54%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.01%	92.88%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.89%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.54%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.11%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24762150
• LOTUS: LTS0118871
• wikiData: Q104998704