4-Hydroxy-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-8-one
| Internal ID | 2fa9a80e-7fd7-4bfb-9771-036ba35295cc |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 4-hydroxy-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-8-one |
| SMILES (Canonical) | CC1=CC(=O)CC(=C)CCC2CCC34C(OC(C1)(C3(C2(C)C)O4)O)OC |
| SMILES (Isomeric) | CC1=CC(=O)CC(=C)CCC2CCC34C(OC(C1)(C3(C2(C)C)O4)O)OC |
| InChI | InChI=1S/C21H30O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15,17,23H,1,6-10,12H2,2-5H3 |
| InChI Key | WHHRTYNDXASKPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/a15df3c0-8283-11ee-beb5-712a21cf4f87.jpg "2D Structure of 4-Hydroxy-2-methoxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | + | 0.6370 | 63.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6538 | 65.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6392 | 63.92% |
| P-glycoprotein inhibitior | - | 0.6915 | 69.15% |
| P-glycoprotein substrate | - | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.6255 | 62.55% |
| CYP2C9 inhibition | - | 0.7468 | 74.68% |
| CYP2C19 inhibition | - | 0.7370 | 73.70% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.6685 | 66.85% |
| CYP2C8 inhibition | + | 0.4770 | 47.70% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.5975 | 59.75% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6672 | 66.72% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5140 | 51.40% |
| skin sensitisation | - | 0.7718 | 77.18% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5324 | 53.24% |
| Acute Oral Toxicity (c) | III | 0.3443 | 34.43% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6940 | 69.40% |
| Thyroid receptor binding | + | 0.7177 | 71.77% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | + | 0.7962 | 79.62% |
| PPAR gamma | + | 0.6093 | 60.93% |
| Honey bee toxicity | - | 0.8182 | 81.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 97.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.89% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.54% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.69% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.12% | 97.14% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.64% | 91.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74399644 |
| LOTUS | LTS0219145 |
| wikiData | Q105305325 |