cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Nle(Et)(Et)]
| Internal ID | 86e95be0-4b92-4430-84ca-d5a481580137 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 30-ethyl-33-hexyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H111N11O11/c1-24-26-27-28-29-44-53(75)64-43(25-2)57(79)66(17)34-49(73)67(18)45(30-35(3)4)55(77)65-50(39(11)12)60(82)69(20)46(31-36(5)6)54(76)62-41(15)52(74)63-42(16)56(78)70(21)47(32-37(7)8)58(80)71(22)48(33-38(9)10)59(81)72(23)51(40(13)14)61(83)68(44)19/h35-48,50-51H,24-34H2,1-23H3,(H,62,76)(H,63,74)(H,64,75)(H,65,77) |
| InChI Key | FAOPPOYNVNUOHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H111N11O11 |
| Molecular Weight | 1174.60 g/mol |
| Exact Mass | 1173.84645340 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Nle(Et)(Et)]](https://plantaedb.com/storage/docs/compounds/2023/11/4693ede0-85a0-11ee-a90b-45099b95ce88.jpg "2D Structure of cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Nle(Et)(Et)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7359 | 73.59% |
| Caco-2 | - | 0.8541 | 85.41% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4714 | 47.14% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | - | 0.3451 | 34.51% |
| OATP1B3 inhibitior | + | 0.8664 | 86.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | + | 0.7447 | 74.47% |
| P-glycoprotein substrate | + | 0.8614 | 86.14% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8945 | 89.45% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9548 | 95.48% |
| CYP2C8 inhibition | + | 0.5355 | 53.55% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.8815 | 88.15% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3915 | 39.15% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6557 | 65.57% |
| skin sensitisation | - | 0.9144 | 91.44% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5352 | 53.52% |
| Acute Oral Toxicity (c) | III | 0.7336 | 73.36% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.6095 | 60.95% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.6607 | 66.07% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6004 | 60.04% |
| Fish aquatic toxicity | - | 0.4342 | 43.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 98.94% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.32% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.39% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.22% | 90.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.03% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.84% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.21% | 97.29% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.44% | 92.12% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.75% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.59% | 94.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.39% | 92.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.31% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.90% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.72% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.35% | 90.93% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 87.32% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.06% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.71% | 96.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.60% | 90.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.49% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.56% | 95.51% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.02% | 96.61% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.90% | 91.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.57% | 95.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.06% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.63% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.29% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.29% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.24% | 82.38% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.12% | 96.39% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.06% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.06% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.02% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.42% | 96.90% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.18% | 93.40% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.55% | 88.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.28% | 91.11% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.09% | 97.63% |
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.
To see more specific details click the taxa you are interested in.
| Stomatanthes corumbensis |
| PubChem | 56657437 |
| LOTUS | LTS0023075 |
| wikiData | Q105269810 |