cyclo[DL-Ala-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Ser-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Val-Sar-DL-N(Me)Val-DL-N(Me)Ala-DL-Val-Sar]
| Internal ID | 734acf4a-22a6-4926-983c-e3a1a8f53cb6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 33-(hydroxymethyl)-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undeca(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazacyclotetrapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C84H150N18O19/c1-40(2)58-80(117)93(27)37-56(104)85-51(23)76(113)97(31)62(44(9)10)70(107)86-52(24)77(114)98(32)64(46(13)14)72(109)88-55(39-103)79(116)100(34)66(48(17)18)74(111)91-61(43(7)8)83(120)102(36)67(49(19)20)75(112)92-60(42(5)6)82(119)101(35)63(45(11)12)71(108)87-53(25)78(115)99(33)65(47(15)16)73(110)90-59(41(3)4)81(118)94(28)38-57(105)96(30)68(50(21)22)84(121)95(29)54(26)69(106)89-58/h40-55,58-68,103H,37-39H2,1-36H3,(H,85,104)(H,86,107)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,111)(H,92,112) |
| InChI Key | UKMCVIMJRQDJCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C84H150N18O19 |
| Molecular Weight | 1716.20 g/mol |
| Exact Mass | 1715.13246463 g/mol |
| Topological Polar Surface Area (TPSA) | 456.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Ser-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Val-Sar-DL-N(Me)Val-DL-N(Me)Ala-DL-Val-Sar]](https://plantaedb.com/storage/docs/compounds/2023/11/936c0610-83d1-11ee-a151-11f0afecf363.jpg "2D Structure of cyclo[DL-Ala-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Ser-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Val-DL-N(Me)Val-DL-Ala-DL-N(Me)Val-DL-Val-Sar-DL-N(Me)Val-DL-N(Me)Ala-DL-Val-Sar]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5107 | 51.07% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6159 | 61.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.8679 | 86.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9458 | 94.58% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.9243 | 92.43% |
| CYP2C9 inhibition | - | 0.9414 | 94.14% |
| CYP2C19 inhibition | - | 0.9328 | 93.28% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.9306 | 93.06% |
| CYP2C8 inhibition | - | 0.7330 | 73.30% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7330 | 73.30% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7397 | 73.97% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5359 | 53.59% |
| Acute Oral Toxicity (c) | III | 0.6955 | 69.55% |
| Estrogen receptor binding | + | 0.7377 | 73.77% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.6867 | 68.67% |
| Aromatase binding | + | 0.6557 | 65.57% |
| PPAR gamma | + | 0.7631 | 76.31% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9235 | 92.35% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 96.41% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.42% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.38% | 93.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.92% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.53% | 94.66% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.35% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.70% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.20% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.85% | 98.59% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.40% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.39% | 96.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.25% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.09% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163066320 |
| LOTUS | LTS0115505 |
| wikiData | Q104198312 |