(12-Hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) acetate
| Internal ID | 74589ea8-f620-4bf7-bd39-fd52f7f4a986 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (12-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) acetate |
| SMILES (Canonical) | CC(C)C1CCC(=C)C2C1C3C(CCC(C(=C)CC2O3)O)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1CCC(=C)C2C1C3C(CCC(C(=C)CC2O3)O)(C)OC(=O)C |
| InChI | InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(24)9-10-22(6,26-15(5)23)21(25-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3 |
| InChI Key | XZXOBPNNCVTHCJ-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) | 55.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (12-Hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da0f7ec0-845b-11ee-bfaf-b306b975a650.jpg "2D Structure of (12-Hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5324 | 53.24% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7490 | 74.90% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.8177 | 81.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | - | 0.6274 | 62.74% |
| P-glycoprotein substrate | - | 0.6492 | 64.92% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | + | 0.5159 | 51.59% |
| CYP2C9 inhibition | - | 0.7568 | 75.68% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6395 | 63.95% |
| CYP2C8 inhibition | - | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | - | 0.9296 | 92.96% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6296 | 62.96% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8688 | 86.88% |
| Skin irritation | + | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.6868 | 68.68% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7640 | 76.40% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.7758 | 77.58% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | + | 0.7096 | 70.96% |
| Aromatase binding | + | 0.5229 | 52.29% |
| PPAR gamma | + | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.89% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.27% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.34% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.64% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.25% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.82% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.38% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.35% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.23% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73835574 |
| LOTUS | LTS0042223 |
| wikiData | Q105345245 |