12-Methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,13-diene-11,16,17,21-tetrol
| Internal ID | d10cca33-b069-4b01-94d1-685abbc89b8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 12-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,13-diene-11,16,17,21-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O8/c1-12(2)13-6-7-23(3)8-9-24(4)18(16(13)23)19(28)20(31-5)14-10-33-26(30)15(27)11-32-22-25(26,29)17(14)21(24)34-22/h10,12,15,17-22,27-30H,6-9,11H2,1-5H3 |
| InChI Key | AJLJAVRFWUUVNX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 12-Methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,13-diene-11,16,17,21-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/01db3be0-83de-11ee-a67b-11e0fcdca607.jpg "2D Structure of 12-Methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,13-diene-11,16,17,21-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9006 | 90.06% |
| Caco-2 | - | 0.7069 | 70.69% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5438 | 54.38% |
| P-glycoprotein inhibitior | - | 0.6111 | 61.11% |
| P-glycoprotein substrate | + | 0.5545 | 55.45% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.7899 | 78.99% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.7823 | 78.23% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | + | 0.4870 | 48.70% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5361 | 53.61% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.5980 | 59.80% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4329 | 43.29% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.4350 | 43.50% |
| Estrogen receptor binding | + | 0.6495 | 64.95% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | + | 0.6999 | 69.99% |
| PPAR gamma | + | 0.6012 | 60.12% |
| Honey bee toxicity | - | 0.6654 | 66.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.80% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.95% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.38% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.50% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.45% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
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 | 162815486 |
| LOTUS | LTS0204073 |
| wikiData | Q103816174 |