(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
| Internal ID | 03ddb230-087e-467b-a574-790d417e5995 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14-7-8-16-9-10-18-19(21(16,3)4)22(25-6,26-20(18)24-5)13-15(2)12-17(23)11-14/h12,16-17,20,23H,1,7-11,13H2,2-6H3/b15-12+/t16-,17+,20-,22-/m0/s1 |
| InChI Key | XFWZSUKBNFVIMQ-YURZRUJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/78da6f10-862d-11ee-b583-adfc2436f9c9.jpg "2D Structure of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.7572 | 75.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5412 | 54.12% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6880 | 68.80% |
| P-glycoprotein inhibitior | - | 0.6766 | 67.66% |
| P-glycoprotein substrate | - | 0.6226 | 62.26% |
| CYP3A4 substrate | + | 0.6500 | 65.00% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7806 | 78.06% |
| CYP3A4 inhibition | - | 0.6570 | 65.70% |
| CYP2C9 inhibition | - | 0.7014 | 70.14% |
| CYP2C19 inhibition | - | 0.7071 | 70.71% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | + | 0.5231 | 52.31% |
| CYP2C8 inhibition | + | 0.4793 | 47.93% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6820 | 68.20% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7243 | 72.43% |
| Acute Oral Toxicity (c) | III | 0.4370 | 43.70% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | + | 0.5264 | 52.64% |
| Thyroid receptor binding | + | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | + | 0.6215 | 62.15% |
| PPAR gamma | + | 0.5389 | 53.89% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 94.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.85% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.68% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.57% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.72% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.39% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.32% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.10% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.32% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.06% | 97.79% |
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 | 163018465 |
| LOTUS | LTS0120847 |
| wikiData | Q105327355 |