(1S,2R,9S,10E,14S,15R)-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-diene-2,15-diol
| Internal ID | 6386adcf-841e-42b6-9bad-206f60dc1d5e |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,2R,9S,10E,14S,15R)-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-diene-2,15-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-13-5-6-17-20(4,22)10-8-18(24-17)19(3,21)9-7-15-14(2)12-23-16(15)11-13/h11,16-18,21-22H,5-10,12H2,1-4H3/b13-11+/t16-,17-,18-,19+,20+/m0/s1 |
| InChI Key | VUVMCACERNBHPG-LZAZQNSHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,9S,10E,14S,15R)-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-diene-2,15-diol](https://plantaedb.com/storage/docs/compounds/2023/11/229ab3b0-875c-11ee-9b2e-9d548f26baf8.jpg "2D Structure of (1S,2R,9S,10E,14S,15R)-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-diene-2,15-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7008 | 70.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7127 | 71.27% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9704 | 97.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6102 | 61.02% |
| BSEP inhibitior | - | 0.6223 | 62.23% |
| P-glycoprotein inhibitior | - | 0.7641 | 76.41% |
| P-glycoprotein substrate | - | 0.8371 | 83.71% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.9001 | 90.01% |
| CYP2C19 inhibition | - | 0.9217 | 92.17% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | - | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.5726 | 57.26% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4051 | 40.51% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6629 | 66.29% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5434 | 54.34% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.6129 | 61.29% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8124 | 81.24% |
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 | 93.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.72% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
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 | 162867301 |
| LOTUS | LTS0238648 |
| wikiData | Q105297466 |