Cyanopeptolin 1006D

Details

• Internal ID: ef8eb01c-f5a6-4425-9232-f20411341543
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
• InChI: InChI=1S/C51H74N8O13/c1-6-8-10-18-40(61)53-36(24-26-42(63)64)46(66)57-44-31(4)72-51(71)43(30(3)7-2)56-47(67)38(28-33-19-21-34(60)22-20-33)58(5)50(70)39(29-32-15-11-9-12-16-32)59-41(62)25-23-37(49(59)69)55-45(65)35(54-48(44)68)17-13-14-27-52/h9,11-12,15-16,19-22,30-31,35-39,41,43-44,60,62H,6-8,10,13-14,17-18,23-29,52H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)
• InChI Key: SHWLRVKGNIYTJW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₄N₈O₁₃
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.53753444 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 20

Synonyms

• DTXSID001334254

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7602	76.02%
Caco-2	-	0.8720	87.20%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3981	39.81%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.8136	81.36%
OATP1B3 inhibitior	+	0.9194	91.94%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8814	88.14%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	+	0.8900	89.00%
CYP3A4 substrate	+	0.7324	73.24%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8255	82.55%
CYP3A4 inhibition	-	0.8244	82.44%
CYP2C9 inhibition	-	0.9173	91.73%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.8337	83.37%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	+	0.7573	75.73%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9035	90.35%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8961	89.61%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.6266	62.66%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.7172	71.72%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	-	0.4802	48.02%
Aromatase binding	+	0.5990	59.90%
PPAR gamma	+	0.7767	77.67%
Honey bee toxicity	-	0.7223	72.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8683	86.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.28%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.58%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.95%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.79%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	93.82%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.20%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.89%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.80%	97.14%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.66%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.64%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.86%	97.64%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.58%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.45%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.87%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	87.30%	83.82%
CHEMBL3837	P07711	Cathepsin L	86.59%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.40%	97.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.11%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.86%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.67%	97.33%
CHEMBL236	P41143	Delta opioid receptor	83.15%	99.35%
CHEMBL3891	P07384	Calpain 1	82.91%	93.04%
CHEMBL2514	O95665	Neurotensin receptor 2	82.40%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.36%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.27%	89.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.23%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.90%	85.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.55%	96.25%
CHEMBL3776	Q14790	Caspase-8	81.34%	97.06%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.19%	95.50%
CHEMBL1949	P62937	Cyclophilin A	80.69%	98.57%
CHEMBL5255	O00206	Toll-like receptor 4	80.63%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683914
• LOTUS: LTS0203527
• wikiData: Q104203175