Cyanopeptolin D

Details

• Internal ID: d99c0e42-0275-4da5-a8d9-64f1d3148871
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-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/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1
• InChI Key: DXELFTOXIMDPAT-HWSHAAQKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆N₈O₁₂
• Molecular Weight: 957.20 g/mol
• Exact Mass: 956.55826989 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 19

Synonyms

• DTXSID701047246

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8013	80.13%
Caco-2	-	0.8633	86.33%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4696	46.96%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.7970	79.70%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8515	85.15%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	+	0.8854	88.54%
CYP3A4 substrate	+	0.7454	74.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7954	79.54%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.8889	88.89%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.9381	93.81%
CYP2C8 inhibition	+	0.6873	68.73%
CYP inhibitory promiscuity	-	0.9912	99.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6472	64.72%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.7876	78.76%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4687	46.87%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8304	83.04%
Acute Oral Toxicity (c)	III	0.6582	65.82%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.6688	66.88%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	+	0.5953	59.53%
PPAR gamma	+	0.7821	78.21%
Honey bee toxicity	-	0.7332	73.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8434	84.34%

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%
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	98.45%	90.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.18%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.96%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.24%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.16%	93.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.12%	92.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.40%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.07%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.67%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.55%	99.23%
CHEMBL1949	P62937	Cyclophilin A	89.04%	98.57%
CHEMBL3468	P55210	Caspase-7	88.52%	95.68%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.46%	98.33%
CHEMBL4801	P29466	Caspase-1	88.33%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.98%	96.47%
CHEMBL3776	Q14790	Caspase-8	87.63%	97.06%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.30%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.29%	90.71%
CHEMBL3837	P07711	Cathepsin L	86.56%	96.61%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.34%	82.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.83%	95.00%
CHEMBL3524	P56524	Histone deacetylase 4	85.52%	92.97%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.41%	97.33%
CHEMBL3891	P07384	Calpain 1	84.16%	93.04%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.28%	88.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.41%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.01%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	81.63%	92.50%
CHEMBL4072	P07858	Cathepsin B	81.12%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	80.39%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.07%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 133568288
• LOTUS: LTS0232706
• wikiData: Q77495905