Phototemtide B
| Internal ID | 15306657-0a8f-45e1-8a06-95b36e4ade3f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12S,19R)-9-benzyl-3-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-12-propan-2-yl-19-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H49N5O8/c1-7-12-22-16-24(39)33-17-25(40)35-26(18(3)4)30(42)34-23(15-21-13-10-9-11-14-21)29(41)37-28(20(6)38)31(43)36-27(19(5)8-2)32(44)45-22/h9-11,13-14,18-20,22-23,26-28,38H,7-8,12,15-17H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,43)(H,37,41)/t19-,20+,22+,23+,26-,27-,28-/m0/s1 |
| InChI Key | JGKYVFFNFFNSHD-BYWXCQPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H49N5O8 |
| Molecular Weight | 631.80 g/mol |
| Exact Mass | 631.35811354 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5271 | 52.71% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.9047 | 90.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7808 | 78.08% |
| P-glycoprotein inhibitior | + | 0.6981 | 69.81% |
| P-glycoprotein substrate | + | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.6151 | 61.51% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.7253 | 72.53% |
| CYP2C9 inhibition | - | 0.9187 | 91.87% |
| CYP2C19 inhibition | - | 0.9023 | 90.23% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.9160 | 91.60% |
| CYP2C8 inhibition | - | 0.5861 | 58.61% |
| CYP inhibitory promiscuity | - | 0.9768 | 97.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3889 | 38.89% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5520 | 55.20% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.6816 | 68.16% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.5787 | 57.87% |
| Thyroid receptor binding | + | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.6845 | 68.45% |
| Aromatase binding | + | 0.5694 | 56.94% |
| PPAR gamma | + | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.8453 | 84.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4841 | 48.41% |
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 | 99.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.18% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.10% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.01% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.95% | 90.17% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.68% | 94.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.78% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.63% | 90.08% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 85.19% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.79% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.01% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682305 |
| LOTUS | LTS0096979 |
| wikiData | Q105127490 |