[(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-phenylcarbamate
| Internal ID | 743f5914-4975-4ab7-b432-17dd030baa63 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-phenylcarbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36N2O6S/c1-20-10-6-3-4-7-11-21(2)16-26(32)35-24-17-23(15-14-20)36-29(18-24,25-19-38-28(34)31-25)37-27(33)30-22-12-8-5-9-13-22/h3-6,8-10,12-13,16,20,23-25H,7,11,14-15,17-19H2,1-2H3,(H,30,33)(H,31,34)/b4-3+,10-6-,21-16-/t20-,23-,24-,25+,29+/m1/s1 |
| InChI Key | AJLVAOHKVXQLIG-WOZHBFIZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H36N2O6S |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.22940805 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-phenylcarbamate](https://plantaedb.com/storage/docs/compounds/2023/11/9719b990-872f-11ee-b6e9-616f614b6da6.jpg "2D Structure of [(1R,4Z,8E,10Z,12S,15R,17S)-5,12-dimethyl-3-oxo-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl] N-phenylcarbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.7989 | 79.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.8880 | 88.80% |
| P-glycoprotein substrate | + | 0.6228 | 62.28% |
| CYP3A4 substrate | + | 0.7060 | 70.60% |
| CYP2C9 substrate | - | 0.5794 | 57.94% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.7368 | 73.68% |
| CYP2C9 inhibition | - | 0.6209 | 62.09% |
| CYP2C19 inhibition | + | 0.5478 | 54.78% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.6535 | 65.35% |
| CYP2C8 inhibition | + | 0.8038 | 80.38% |
| CYP inhibitory promiscuity | + | 0.5590 | 55.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9255 | 92.55% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6797 | 67.97% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5550 | 55.50% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.8284 | 82.84% |
| Thyroid receptor binding | + | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | - | 0.5164 | 51.64% |
| PPAR gamma | + | 0.7801 | 78.01% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 98.57% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.69% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.56% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.12% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.53% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.65% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 87.66% | 95.70% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.67% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.43% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.88% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.23% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.80% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.97% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.47% | 96.09% |
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 | 24853748 |
| LOTUS | LTS0116675 |
| wikiData | Q104913253 |