(4R,6R,9R,10E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),10,13-trien-9-ol
| Internal ID | aba24554-7f53-4b24-af4a-70c43e216593 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (4R,6R,9R,10E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),10,13-trien-9-ol |
| SMILES (Canonical) | CC1=CC2C(=C(CO2)C)CCC3(C(O3)CCC(C=CC1)(C)O)C |
| SMILES (Isomeric) | C/C/1=C\[C@H]2C(=C(CO2)C)CC[C@@]3([C@H](O3)CC[C@@](/C=C/C1)(C)O)C |
| InChI | InChI=1S/C20H30O3/c1-14-6-5-9-19(3,21)10-8-18-20(4,23-18)11-7-16-15(2)13-22-17(16)12-14/h5,9,12,17-18,21H,6-8,10-11,13H2,1-4H3/b9-5+,14-12+/t17-,18+,19-,20+/m0/s1 |
| InChI Key | ABXZFOZVZWDICN-GYGNNEENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R,6R,9R,10E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),10,13-trien-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f35c5340-7f5e-11ee-87f6-ed3cbbcbf8fa.jpg "2D Structure of (4R,6R,9R,10E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),10,13-trien-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7896 | 78.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5402 | 54.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5357 | 53.57% |
| BSEP inhibitior | + | 0.6042 | 60.42% |
| P-glycoprotein inhibitior | - | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.7315 | 73.15% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7667 | 76.67% |
| CYP3A4 inhibition | - | 0.8401 | 84.01% |
| CYP2C9 inhibition | - | 0.7137 | 71.37% |
| CYP2C19 inhibition | - | 0.7732 | 77.32% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.6316 | 63.16% |
| CYP2C8 inhibition | - | 0.7304 | 73.04% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | - | 0.6342 | 63.42% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5840 | 58.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7542 | 75.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7436 | 74.36% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.5631 | 56.31% |
| Androgen receptor binding | - | 0.5451 | 54.51% |
| Thyroid receptor binding | + | 0.7432 | 74.32% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | - | 0.4906 | 49.06% |
| PPAR gamma | + | 0.6396 | 63.96% |
| Honey bee toxicity | - | 0.8664 | 86.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8249 | 82.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.34% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.60% | 96.43% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.30% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.70% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.41% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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 | 23426311 |
| LOTUS | LTS0273926 |
| wikiData | Q104908922 |