15-(1,2-Dihydroxyethyl)-4,6-dihydroxy-12-(methoxymethyl)-5,16,18-trimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
| Internal ID | fe98cfca-2f37-4bf7-8198-efcad3c70b01 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 15-(1,2-dihydroxyethyl)-4,6-dihydroxy-12-(methoxymethyl)-5,16,18-trimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one |
| SMILES (Canonical) | CC1C=C(C23C(C=CC4C2C(C(C(C4O3)O)C)O)C(C(=O)OC1C(CO)O)COC)C |
| SMILES (Isomeric) | CC1C=C(C23C(C=CC4C2C(C(C(C4O3)O)C)O)C(C(=O)OC1C(CO)O)COC)C |
| InChI | InChI=1S/C23H34O8/c1-10-7-11(2)23-15(14(9-29-4)22(28)30-20(10)16(25)8-24)6-5-13-17(23)18(26)12(3)19(27)21(13)31-23/h5-7,10,12-21,24-27H,8-9H2,1-4H3 |
| InChI Key | VQHBSPRDIQVOOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O8 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(1,2-Dihydroxyethyl)-4,6-dihydroxy-12-(methoxymethyl)-5,16,18-trimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/a9eb6720-843b-11ee-ac5e-d9101bd9de94.jpg "2D Structure of 15-(1,2-Dihydroxyethyl)-4,6-dihydroxy-12-(methoxymethyl)-5,16,18-trimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8725 | 87.25% |
| Caco-2 | - | 0.7492 | 74.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4966 | 49.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | - | 0.6338 | 63.38% |
| P-glycoprotein substrate | + | 0.5683 | 56.83% |
| CYP3A4 substrate | + | 0.6686 | 66.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.8206 | 82.06% |
| CYP2C9 inhibition | - | 0.8736 | 87.36% |
| CYP2C19 inhibition | - | 0.8478 | 84.78% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8887 | 88.87% |
| CYP2C8 inhibition | - | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7256 | 72.56% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6465 | 64.65% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.5175 | 51.75% |
| Estrogen receptor binding | + | 0.7016 | 70.16% |
| Androgen receptor binding | + | 0.6006 | 60.06% |
| Thyroid receptor binding | - | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.6651 | 66.51% |
| Aromatase binding | + | 0.5676 | 56.76% |
| PPAR gamma | + | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3815 | 38.15% |
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 | 96.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.67% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.85% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.43% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.35% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.61% | 94.00% |
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 | 162815925 |
| LOTUS | LTS0249296 |
| wikiData | Q104199688 |