methyl 5-hydroxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
| Internal ID | 1d1ac205-1718-457d-9d3b-6670a66cbf17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 5-hydroxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-13-7-5-9-16(21(24)25-4)10-6-8-14(2)18(22)12-17-15(3)20(23)26-19(17)11-13/h8-9,11,18-19,22H,5-7,10,12H2,1-4H3 |
| InChI Key | QXZPKAWLIRITRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl 5-hydroxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ba2233f0-86ed-11ee-9d6f-8735a0da0ae1.jpg "2D Structure of methyl 5-hydroxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.6126 | 61.26% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9125 | 91.25% |
| P-glycoprotein inhibitior | - | 0.4374 | 43.74% |
| P-glycoprotein substrate | - | 0.7695 | 76.95% |
| CYP3A4 substrate | + | 0.6255 | 62.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.6129 | 61.29% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | + | 0.6966 | 69.66% |
| CYP2C8 inhibition | - | 0.6478 | 64.78% |
| CYP inhibitory promiscuity | - | 0.9465 | 94.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8842 | 88.42% |
| Skin irritation | - | 0.5495 | 54.95% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5708 | 57.08% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5565 | 55.65% |
| skin sensitisation | - | 0.8391 | 83.91% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6976 | 69.76% |
| Acute Oral Toxicity (c) | III | 0.3902 | 39.02% |
| Estrogen receptor binding | - | 0.4819 | 48.19% |
| Androgen receptor binding | - | 0.5906 | 59.06% |
| Thyroid receptor binding | - | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.6965 | 69.65% |
| Aromatase binding | - | 0.5609 | 56.09% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 | 93.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.54% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.52% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.41% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.33% | 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 | 85121297 |
| LOTUS | LTS0213626 |
| wikiData | Q105229984 |