Cyanopeptolin 959

Details

• Internal ID: 5a4b4061-e8ac-4273-8bb1-a041814df012
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
• SMILES (Isomeric): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
• InChI: InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)
• InChI Key: JAQFKPSIKFQVIW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₁N₉O₁₄S
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.40586883 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7027	70.27%
Caco-2	-	0.8751	87.51%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4786	47.86%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.8193	81.93%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8771	87.71%
P-glycoprotein inhibitior	+	0.7493	74.93%
P-glycoprotein substrate	+	0.8746	87.46%
CYP3A4 substrate	+	0.7257	72.57%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.7343	73.43%
CYP2C19 inhibition	-	0.7176	71.76%
CYP2D6 inhibition	-	0.8617	86.17%
CYP1A2 inhibition	-	0.7455	74.55%
CYP2C8 inhibition	+	0.7017	70.17%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5335	53.35%
Carcinogenicity (trinary)	Non-required	0.5714	57.14%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9124	91.24%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3743	37.43%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.8300	83.00%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6407	64.07%
Acute Oral Toxicity (c)	III	0.5755	57.55%
Estrogen receptor binding	+	0.8266	82.66%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.6194	61.94%
Glucocorticoid receptor binding	+	0.6533	65.33%
Aromatase binding	+	0.5885	58.85%
PPAR gamma	+	0.7945	79.45%
Honey bee toxicity	-	0.7187	71.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8970	89.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.55%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.89%	83.82%
CHEMBL4072	P07858	Cathepsin B	97.03%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.30%	96.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.47%	93.03%
CHEMBL226	P30542	Adenosine A1 receptor	91.77%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.43%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	89.54%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.54%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.40%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.18%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.16%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.89%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.75%	96.47%
CHEMBL3837	P07711	Cathepsin L	86.05%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.90%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.87%	92.88%
CHEMBL221	P23219	Cyclooxygenase-1	84.78%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.63%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.81%	96.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.45%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.27%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.74%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.12%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.48%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683917
• LOTUS: LTS0242891
• wikiData: Q104246138