[11-Hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
| Internal ID | 10e0bdf2-66d3-4cd6-b24b-f92c2ae1fb6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [11-hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-13-6-5-7-14(2)18-11-20(26-16(4)24)22(12-23)19(25)10-17(9-8-13)15(3)21(18)22/h13,18-21,23,25H,2,5-12H2,1,3-4H3 |
| InChI Key | DPKQFULJRIEIBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [11-Hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da8386b0-83d9-11ee-b13f-7d978fa26c1d.jpg "2D Structure of [11-Hydroxy-12-(hydroxymethyl)-6,16-dimethyl-2-methylidene-13-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.5855 | 58.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.7950 | 79.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6161 | 61.61% |
| BSEP inhibitior | - | 0.6204 | 62.04% |
| P-glycoprotein inhibitior | - | 0.6805 | 68.05% |
| P-glycoprotein substrate | - | 0.6625 | 66.25% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.7963 | 79.63% |
| CYP2C19 inhibition | - | 0.9029 | 90.29% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8324 | 83.24% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6938 | 69.38% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.7026 | 70.26% |
| Skin irritation | + | 0.5577 | 55.77% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5244 | 52.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5792 | 57.92% |
| skin sensitisation | - | 0.9001 | 90.01% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.6766 | 67.66% |
| Androgen receptor binding | + | 0.6495 | 64.95% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | - | 0.5195 | 51.95% |
| PPAR gamma | - | 0.5889 | 58.89% |
| Honey bee toxicity | - | 0.7720 | 77.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 96.95% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.74% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.64% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.89% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.70% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.96% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.46% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.78% | 97.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.25% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72781656 |
| LOTUS | LTS0198271 |
| wikiData | Q104986558 |