9,14-Dihydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-17-one
| Internal ID | 647be6bd-2612-4ec4-9ed5-b06aa366e500 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 9,14-dihydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-12-7-5-8-19(3,23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-17,21,23H,2,5,7-8,10-11H2,1,3-4H3 |
| InChI Key | MOFGPWYUTFMNGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9,14-Dihydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/914-dihydroxy-5913-trimethyl-18-methylidene-416-dioxatricyclo1330035octadec-7-en-17-one.jpg "2D Structure of 9,14-Dihydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-en-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.6612 | 66.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6040 | 60.40% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.5660 | 56.60% |
| P-glycoprotein inhibitior | - | 0.7579 | 75.79% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.6553 | 65.53% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | + | 0.5498 | 54.98% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.9476 | 94.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5010 | 50.10% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | + | 0.5485 | 54.85% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3633 | 36.33% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7790 | 77.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7037 | 70.37% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.5655 | 56.55% |
| Thyroid receptor binding | + | 0.6976 | 69.76% |
| Glucocorticoid receptor binding | + | 0.8258 | 82.58% |
| Aromatase binding | + | 0.6502 | 65.02% |
| PPAR gamma | - | 0.4842 | 48.42% |
| Honey bee toxicity | - | 0.7767 | 77.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 98.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.14% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.68% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.62% | 93.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.08% | 94.80% |
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 | 73797335 |
| LOTUS | LTS0213661 |
| wikiData | Q105168862 |