Cyanopeptolin CP999

Details

• Internal ID: 73d30b65-f58e-4544-ae4e-5d32dcea200c
• 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-(butanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C51H65N7O14/c1-6-10-40(61)52-37(27-42(63)64)46(66)56-44-29(4)72-51(71)43(28(2)3)55-47(67)38(23-17-30-13-18-33(59)19-14-30)57(5)50(70)39(26-31-11-8-7-9-12-31)58-41(62)24-22-35(49(58)69)53-45(65)36(54-48(44)68)25-32-15-20-34(60)21-16-32/h7-9,11-16,18-21,28-29,35-39,41,43-44,59-60,62H,6,10,17,22-27H2,1-5H3,(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,63,64)
• InChI Key: GXNUBUNEGQIUHY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₅N₇O₁₄
• Molecular Weight: 1000.10 g/mol
• Exact Mass: 999.45894977 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 0.95
• H-Bond Acceptor: 13
• 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	-	0.7224	72.24%
Caco-2	-	0.8711	87.11%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3932	39.32%
OATP2B1 inhibitior	-	0.5784	57.84%
OATP1B1 inhibitior	+	0.8036	80.36%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.8972	89.72%
P-glycoprotein inhibitior	+	0.7486	74.86%
P-glycoprotein substrate	+	0.8880	88.80%
CYP3A4 substrate	+	0.7267	72.67%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.6189	61.89%
CYP2C9 inhibition	-	0.8480	84.80%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.8710	87.10%
CYP1A2 inhibition	-	0.9067	90.67%
CYP2C8 inhibition	+	0.7595	75.95%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6377	63.77%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	+	0.5072	50.72%
Human Ether-a-go-go-Related Gene inhibition	+	0.6449	64.49%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8404	84.04%
Acute Oral Toxicity (c)	III	0.6507	65.07%
Estrogen receptor binding	+	0.8230	82.30%
Androgen receptor binding	+	0.7346	73.46%
Thyroid receptor binding	+	0.5888	58.88%
Glucocorticoid receptor binding	+	0.5687	56.87%
Aromatase binding	+	0.5819	58.19%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.7217	72.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9035	90.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.71%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.58%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	94.41%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	93.02%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.94%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	91.25%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.43%	97.14%
CHEMBL3468	P55210	Caspase-7	90.31%	95.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.28%	95.89%
CHEMBL1949	P62937	Cyclophilin A	88.42%	98.57%
CHEMBL236	P41143	Delta opioid receptor	87.39%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.07%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.94%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	86.68%	98.59%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.31%	90.93%
CHEMBL4072	P07858	Cathepsin B	86.15%	93.67%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.98%	92.08%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.67%	100.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.43%	92.67%
CHEMBL3776	Q14790	Caspase-8	84.24%	97.06%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.28%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.21%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.99%	97.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.97%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.82%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.35%	95.89%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.63%	89.50%
CHEMBL268	P43235	Cathepsin K	81.08%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.56%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682050
• LOTUS: LTS0076787
• wikiData: Q105023229