Phototemtide C
| Internal ID | 166138fc-c198-436e-8369-7744be7b3866 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12S,19R)-9-benzyl-3-[(2S)-butan-2-yl]-19-butyl-6-[(1R)-1-hydroxyethyl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)C(C)O)CC2=CC=CC=C2)C(C)C |
| SMILES (Isomeric) | CCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)CC)[C@@H](C)O)CC2=CC=CC=C2)C(C)C |
| InChI | InChI=1S/C33H51N5O8/c1-7-9-15-23-17-25(40)34-18-26(41)36-27(19(3)4)31(43)35-24(16-22-13-11-10-12-14-22)30(42)38-29(21(6)39)32(44)37-28(20(5)8-2)33(45)46-23/h10-14,19-21,23-24,27-29,39H,7-9,15-18H2,1-6H3,(H,34,40)(H,35,43)(H,36,41)(H,37,44)(H,38,42)/t20-,21+,23+,24+,27-,28-,29-/m0/s1 |
| InChI Key | HOEKHVZZEMPTKC-VRNKCVKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H51N5O8 |
| Molecular Weight | 645.80 g/mol |
| Exact Mass | 645.37376360 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7140 | 71.40% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | + | 0.8936 | 89.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7800 | 78.00% |
| P-glycoprotein inhibitior | + | 0.7126 | 71.26% |
| P-glycoprotein substrate | + | 0.8420 | 84.20% |
| CYP3A4 substrate | + | 0.6305 | 63.05% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.6993 | 69.93% |
| CYP2C9 inhibition | - | 0.9444 | 94.44% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.9366 | 93.66% |
| CYP2C8 inhibition | + | 0.5167 | 51.67% |
| CYP inhibitory promiscuity | - | 0.9818 | 98.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4500 | 45.00% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4849 | 48.49% |
| Acute Oral Toxicity (c) | III | 0.6687 | 66.87% |
| Estrogen receptor binding | + | 0.7729 | 77.29% |
| Androgen receptor binding | + | 0.6144 | 61.44% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.6882 | 68.82% |
| Aromatase binding | + | 0.5990 | 59.90% |
| PPAR gamma | + | 0.7676 | 76.76% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7772 | 77.72% |
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 | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.59% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.50% | 97.25% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.12% | 94.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.53% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.88% | 90.08% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 87.62% | 87.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.29% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.54% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.05% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.36% | 91.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.10% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.68% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.39% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682306 |
| LOTUS | LTS0094200 |
| wikiData | Q105031227 |