[8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
| Internal ID | 5c3caf87-d3ac-41e7-b52f-26cac36b9334 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate |
| SMILES (Canonical) | CC1=CCC2C1C(C(CC(C2=C)OC(=O)C)C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=CCC2C1C(C(CC(C2=C)OC(=O)C)C(C)CCC=C(C)C)O |
| InChI | InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)19-12-20(25-17(6)23)16(5)18-11-10-15(4)21(18)22(19)24/h8,10,14,18-22,24H,5,7,9,11-12H2,1-4,6H3 |
| InChI Key | XZMBPLCSFKVXDK-UHFFFAOYSA-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 | 4.40 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6d47f5d0-8650-11ee-adcb-91bf5461b23f.jpg "2D Structure of [8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.6144 | 61.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.8016 | 80.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5700 | 57.00% |
| P-glycoprotein inhibitior | - | 0.6238 | 62.38% |
| P-glycoprotein substrate | - | 0.6485 | 64.85% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7400 | 74.00% |
| CYP2C9 inhibition | - | 0.6735 | 67.35% |
| CYP2C19 inhibition | - | 0.7214 | 72.14% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6013 | 60.13% |
| CYP2C8 inhibition | - | 0.7903 | 79.03% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.5819 | 58.19% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.5825 | 58.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | III | 0.4903 | 49.03% |
| Estrogen receptor binding | - | 0.4898 | 48.98% |
| Androgen receptor binding | + | 0.5578 | 55.78% |
| Thyroid receptor binding | - | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.6482 | 64.82% |
| Aromatase binding | - | 0.7764 | 77.64% |
| PPAR gamma | - | 0.6284 | 62.84% |
| Honey bee toxicity | - | 0.7497 | 74.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.04% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.14% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.16% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.42% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.52% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14164238 |
| LOTUS | LTS0206067 |
| wikiData | Q105345035 |