Cyanopeptolin CP1027

Details

• Internal ID: a9245811-2d74-47ce-a8a1-5a903414f83c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C53H69N7O14/c1-6-7-9-14-42(63)54-39(29-44(65)66)48(68)58-46-31(4)74-53(73)45(30(2)3)57-49(69)40(25-19-32-15-20-35(61)21-16-32)59(5)52(72)41(28-33-12-10-8-11-13-33)60-43(64)26-24-37(51(60)71)55-47(67)38(56-50(46)70)27-34-17-22-36(62)23-18-34/h8,10-13,15-18,20-23,30-31,37-41,43,45-46,61-62,64H,6-7,9,14,19,24-29H2,1-5H3,(H,54,63)(H,55,67)(H,56,70)(H,57,69)(H,58,68)(H,65,66)
• InChI Key: SFSUGVXAKPFWSV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₆₉N₇O₁₄
• Molecular Weight: 1028.20 g/mol
• Exact Mass: 1027.49024990 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

• DTXSID601046457

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7004	70.04%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4456	44.56%
OATP2B1 inhibitior	-	0.5787	57.87%
OATP1B1 inhibitior	+	0.8005	80.05%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.9386	93.86%
P-glycoprotein inhibitior	+	0.7475	74.75%
P-glycoprotein substrate	+	0.8881	88.81%
CYP3A4 substrate	+	0.7303	73.03%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.5876	58.76%
CYP2C9 inhibition	-	0.8599	85.99%
CYP2C19 inhibition	-	0.8327	83.27%
CYP2D6 inhibition	-	0.8609	86.09%
CYP1A2 inhibition	-	0.9196	91.96%
CYP2C8 inhibition	+	0.7791	77.91%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6504	65.04%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.7901	79.01%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3615	36.15%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8899	88.99%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7696	76.96%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.5911	59.11%
Glucocorticoid receptor binding	+	0.5605	56.05%
Aromatase binding	+	0.5738	57.38%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.7382	73.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6150	61.50%
Fish aquatic toxicity	+	0.9554	95.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.94%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.49%	92.08%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.33%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.30%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.69%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.95%	94.45%
CHEMBL4072	P07858	Cathepsin B	91.28%	93.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.97%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	90.60%	95.93%
CHEMBL236	P41143	Delta opioid receptor	90.48%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL3468	P55210	Caspase-7	89.93%	95.68%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.92%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.78%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.24%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.63%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.52%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.13%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL1949	P62937	Cyclophilin A	87.99%	98.57%
CHEMBL3776	Q14790	Caspase-8	87.21%	97.06%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.71%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.50%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.24%	82.38%
CHEMBL3891	P07384	Calpain 1	86.04%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	85.72%	92.50%
CHEMBL268	P43235	Cathepsin K	85.47%	96.85%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.26%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.17%	96.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.57%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.45%	91.19%
CHEMBL255	P29275	Adenosine A2b receptor	80.94%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682048
• LOTUS: LTS0004520
• wikiData: Q104887318