cyclo[Aoda-Trp-D-aIle-D-Pip]
| Internal ID | d209e7bd-e75b-405c-9416-1d14cf5a61f7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3R,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCCC(=O)CC |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCCC(=O)CC |
| InChI | InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21-,26-,27-,28+,29+/m0/s1 |
| InChI Key | BHYPIIUJEQHYIP-IIXVLNHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H47N5O5 |
| Molecular Weight | 593.80 g/mol |
| Exact Mass | 593.35771962 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[Aoda-Trp-D-aIle-D-Pip]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloaoda-trp-d-aile-d-pip.jpg "2D Structure of cyclo[Aoda-Trp-D-aIle-D-Pip]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6094 | 60.94% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.8035 | 80.35% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.8066 | 80.66% |
| P-glycoprotein substrate | + | 0.8005 | 80.05% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.6370 | 63.70% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.7239 | 72.39% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.9246 | 92.46% |
| CYP2C8 inhibition | + | 0.4733 | 47.33% |
| CYP inhibitory promiscuity | - | 0.7456 | 74.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.8045 | 80.45% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3835 | 38.35% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5468 | 54.68% |
| skin sensitisation | - | 0.9173 | 91.73% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4766 | 47.66% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | - | 0.5764 | 57.64% |
| Thyroid receptor binding | - | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.6378 | 63.78% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8979 | 89.79% |
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 | 99.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.57% | 92.97% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.33% | 96.31% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.32% | 95.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.01% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.94% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.85% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.61% | 93.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.28% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.05% | 88.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.77% | 95.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.46% | 92.12% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.95% | 93.03% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.07% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.15% | 83.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.62% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.78% | 92.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.88% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.56% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.78% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.56% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.83% | 95.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.08% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.96% | 92.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.89% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.62% | 97.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.16% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.45% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.22% | 98.75% |
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 | 163037114 |
| LOTUS | LTS0195386 |
| wikiData | Q104936318 |