(1R,3S,5S,7E,9R,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
| Internal ID | bed008d6-db2b-41ee-812a-f72e73edc1b3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5S,7E,9R,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19-,20+/m1/s1 |
| InChI Key | QMKCRYHPZVAORM-NXPWRIFJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5S,7E,9R,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/a000b460-8546-11ee-a117-87038fd7cb5d.jpg "2D Structure of (1R,3S,5S,7E,9R,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.7886 | 78.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6286 | 62.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.8721 | 87.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5571 | 55.71% |
| BSEP inhibitior | + | 0.7447 | 74.47% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.6584 | 65.84% |
| CYP2C9 inhibition | - | 0.8003 | 80.03% |
| CYP2C19 inhibition | - | 0.8235 | 82.35% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | + | 0.5954 | 59.54% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | + | 0.5448 | 54.48% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | - | 0.5324 | 53.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7799 | 77.99% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.7368 | 73.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7931 | 79.31% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.8295 | 82.95% |
| Androgen receptor binding | - | 0.4811 | 48.11% |
| Thyroid receptor binding | + | 0.7251 | 72.51% |
| Glucocorticoid receptor binding | + | 0.8365 | 83.65% |
| Aromatase binding | + | 0.5705 | 57.05% |
| PPAR gamma | + | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.96% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.31% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.24% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.30% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.47% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.98% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.97% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.87% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.87% | 91.49% |
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 | 162965526 |
| LOTUS | LTS0161116 |
| wikiData | Q105224018 |