[(1R,6S,10R,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
| Internal ID | b0038010-be80-430f-ba2a-73ece0424cac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,6S,10R,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate |
| SMILES (Canonical) | CC1CCCC(=C)C2CCC3(C2C(=C(CC1)C(C3O)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCCC(=C)[C@@H]2CC[C@]3([C@@H]2C(=C(CC1)[C@H]([C@@H]3O)OC(=O)C)C)C |
| InChI | InChI=1S/C22H34O3/c1-13-7-6-8-14(2)17-11-12-22(5)19(17)15(3)18(10-9-13)20(21(22)24)25-16(4)23/h13,17,19-21,24H,2,6-12H2,1,3-5H3/t13-,17-,19+,20+,21-,22-/m0/s1 |
| InChI Key | FPZREOJWFRYKQC-YBLLCTOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,6S,10R,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3011d3d0-86f2-11ee-b21a-b56123533150.jpg "2D Structure of [(1R,6S,10R,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidene-10-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7116 | 71.16% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7813 | 78.13% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.8485 | 84.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5961 | 59.61% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7581 | 75.81% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7915 | 79.15% |
| CYP2C9 inhibition | - | 0.6837 | 68.37% |
| CYP2C19 inhibition | - | 0.6238 | 62.38% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.5518 | 55.18% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.8750 | 87.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7722 | 77.22% |
| Skin irritation | + | 0.6347 | 63.47% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.8423 | 84.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5916 | 59.16% |
| skin sensitisation | - | 0.6227 | 62.27% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4520 | 45.20% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.6603 | 66.03% |
| Androgen receptor binding | + | 0.5909 | 59.09% |
| Thyroid receptor binding | + | 0.6087 | 60.87% |
| Glucocorticoid receptor binding | + | 0.7728 | 77.28% |
| Aromatase binding | - | 0.5378 | 53.78% |
| PPAR gamma | - | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.62% | 98.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.02% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.89% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.45% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.24% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.16% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.51% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
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 | 162920910 |
| LOTUS | LTS0007064 |
| wikiData | Q104999494 |