[(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-benzylcarbamate
| Internal ID | 43a55ea9-f2b2-43c0-9443-f73550562139 |
| 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-benzylcarbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38N2O6S/c1-21-10-6-3-4-7-11-22(2)16-27(33)36-25-17-24(15-14-21)37-30(18-25,26-20-39-29(35)32-26)38-28(34)31-19-23-12-8-5-9-13-23/h3-6,8-10,12-13,16,21,24-26H,7,11,14-15,17-20H2,1-2H3,(H,31,34)(H,32,35)/b4-3+,10-6-,22-16-/t21-,24-,25-,26+,30+/m1/s1 |
| InChI Key | KNDBQBZVXDCVTR-JRNQGUQKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H38N2O6S |
| Molecular Weight | 554.70 g/mol |
| Exact Mass | 554.24505811 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| BDBM50478377 |
![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-benzylcarbamate](https://plantaedb.com/storage/docs/compounds/2023/11/f0f14160-8597-11ee-b684-5f60ae4c0079.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-benzylcarbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9532 | 95.32% |
| Caco-2 | - | 0.8062 | 80.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6087 | 60.87% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9933 | 99.33% |
| P-glycoprotein inhibitior | + | 0.8872 | 88.72% |
| P-glycoprotein substrate | + | 0.6913 | 69.13% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 0.5794 | 57.94% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.6173 | 61.73% |
| CYP2C9 inhibition | - | 0.6458 | 64.58% |
| CYP2C19 inhibition | - | 0.5550 | 55.50% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | - | 0.6572 | 65.72% |
| CYP2C8 inhibition | + | 0.7874 | 78.74% |
| CYP inhibitory promiscuity | + | 0.6288 | 62.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5524 | 55.24% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9479 | 94.79% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6172 | 61.72% |
| skin sensitisation | - | 0.8378 | 83.78% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7911 | 79.11% |
| Acute Oral Toxicity (c) | III | 0.5608 | 56.08% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | + | 0.6294 | 62.94% |
| Glucocorticoid receptor binding | + | 0.6989 | 69.89% |
| Aromatase binding | + | 0.5469 | 54.69% |
| PPAR gamma | + | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.6356 | 63.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.18% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.96% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.36% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.39% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.99% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.13% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.08% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.66% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.57% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.40% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.70% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24853811 |
| LOTUS | LTS0161821 |
| wikiData | Q105143342 |