cyclo[Ala-Ile-Ala-Leu-Ala-Leu]
| Internal ID | 746b52c6-9818-4b80-8e24-1a747d56b41b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,12,18-trimethyl-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CC(C)C)C)CC(C)C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC(C)C)C)CC(C)C)C |
| InChI | InChI=1S/C27H48N6O6/c1-10-15(6)21-27(39)30-17(8)23(35)32-19(11-13(2)3)25(37)28-16(7)22(34)31-20(12-14(4)5)26(38)29-18(9)24(36)33-21/h13-21H,10-12H2,1-9H3,(H,28,37)(H,29,38)(H,30,39)(H,31,34)(H,32,35)(H,33,36)/t15-,16-,17-,18-,19-,20-,21-/m0/s1 |
| InChI Key | SXVHYPUSAGNSMU-BPSSIEEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48N6O6 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.36353327 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-Ile-Ala-Leu-Ala-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-ile-ala-leu-ala-leu.jpg "2D Structure of cyclo[Ala-Ile-Ala-Leu-Ala-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | - | 0.7788 | 77.88% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5408 | 54.08% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | - | 0.5933 | 59.33% |
| P-glycoprotein inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein substrate | + | 0.5585 | 55.85% |
| CYP3A4 substrate | - | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9403 | 94.03% |
| CYP2C8 inhibition | - | 0.9471 | 94.71% |
| CYP inhibitory promiscuity | - | 0.9844 | 98.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7507 | 75.07% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | - | 0.7780 | 77.80% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6582 | 65.82% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5917 | 59.17% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.7241 | 72.41% |
| Androgen receptor binding | + | 0.5383 | 53.83% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | + | 0.6406 | 64.06% |
| PPAR gamma | + | 0.6287 | 62.87% |
| Honey bee toxicity | - | 0.8672 | 86.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5957 | 59.57% |
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 | 97.19% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.76% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.95% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.06% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.99% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.26% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.63% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11060698 |
| LOTUS | LTS0059360 |
| wikiData | Q105263356 |