Pestahivin

Details

• Internal ID: dc02b359-5d34-4f5d-a91c-5f5b116441e6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(1H-indol-3-ylmethyl)-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• InChI: InChI=1S/C52H82N8O8/c1-13-15-20-34(7)28-41-49(64)58(10)36(9)52(67)68-45(24-19-25-53)48(63)57-42(29-35(8)21-16-14-2)51(66)59(11)43(27-33(5)6)46(61)55-40(26-32(3)4)50(65)60(12)44(47(62)56-41)30-37-31-54-39-23-18-17-22-38(37)39/h17-18,22-23,31-36,40-45,54H,13-16,19-21,24,26-30H2,1-12H3,(H,55,61)(H,56,62)(H,57,63)/t34-,35-,36+,40+,41+,42+,43+,44+,45-/m1/s1
• InChI Key: JZGSPBVWRMFPMC-HGPNIOGMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂N₈O₈
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.62556160 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9435	94.35%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.3403	34.03%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.8399	83.99%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7572	75.72%
BSEP inhibitior	+	0.9608	96.08%
P-glycoprotein inhibitior	+	0.7604	76.04%
P-glycoprotein substrate	+	0.7989	79.89%
CYP3A4 substrate	+	0.7191	71.91%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	+	0.5536	55.36%
CYP2C9 inhibition	-	0.7546	75.46%
CYP2C19 inhibition	-	0.6240	62.40%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.8258	82.58%
CYP2C8 inhibition	+	0.6053	60.53%
CYP inhibitory promiscuity	-	0.6813	68.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6485	64.85%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9070	90.70%
Skin irritation	-	0.7903	79.03%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.6245	62.45%
Human Ether-a-go-go-Related Gene inhibition	+	0.6698	66.98%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	-	0.8887	88.87%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4831	48.31%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.7367	73.67%
Thyroid receptor binding	+	0.6284	62.84%
Glucocorticoid receptor binding	+	0.6431	64.31%
Aromatase binding	+	0.6503	65.03%
PPAR gamma	+	0.7904	79.04%
Honey bee toxicity	-	0.7682	76.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9457	94.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.69%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.59%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL1949	P62937	Cyclophilin A	95.72%	98.57%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.56%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.74%	96.31%
CHEMBL255	P29275	Adenosine A2b receptor	94.56%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.31%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	93.18%	93.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.16%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	92.80%	97.79%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.79%	91.81%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.21%	97.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.12%	99.23%
CHEMBL3837	P07711	Cathepsin L	90.58%	96.61%
CHEMBL1978	P11511	Cytochrome P450 19A1	90.35%	91.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.11%	89.00%
CHEMBL4644	P41968	Melanocortin receptor 3	88.60%	99.52%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.30%	92.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.09%	93.65%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	87.08%	95.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.99%	93.99%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.94%	96.37%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.61%	89.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.42%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.06%	90.71%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.25%	96.42%
CHEMBL3401	O75469	Pregnane X receptor	83.34%	94.73%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.89%	98.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.50%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.08%	93.56%
CHEMBL2535	P11166	Glucose transporter	81.07%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.59%	88.42%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.46%	82.38%
CHEMBL230	P35354	Cyclooxygenase-2	80.28%	89.63%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10931051
• LOTUS: LTS0222916
• wikiData: Q105137392