[8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
| Internal ID | 105bef05-d301-4eba-a64f-a0e13141ecc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C3CC(C(=CC(=O)C3(CCC2(CC1)C)C)CO)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C2C3CC(C(=CC(=O)C3(CCC2(CC1)C)C)CO)OC(=O)C |
| InChI | InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3 |
| InChI Key | XWNYJTMVXNAWFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/55325320-8638-11ee-98aa-d95398540ec5.jpg "2D Structure of [8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.7491 | 74.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8497 | 84.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | + | 0.8301 | 83.01% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7063 | 70.63% |
| P-glycoprotein inhibitior | - | 0.5787 | 57.87% |
| P-glycoprotein substrate | - | 0.6366 | 63.66% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9109 | 91.09% |
| CYP3A4 inhibition | - | 0.8623 | 86.23% |
| CYP2C9 inhibition | - | 0.6496 | 64.96% |
| CYP2C19 inhibition | - | 0.8852 | 88.52% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.6153 | 61.53% |
| CYP2C8 inhibition | - | 0.7978 | 79.78% |
| CYP inhibitory promiscuity | - | 0.8866 | 88.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8416 | 84.16% |
| Skin irritation | + | 0.5627 | 56.27% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.6982 | 69.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7954 | 79.54% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7879 | 78.79% |
| Acute Oral Toxicity (c) | III | 0.7194 | 71.94% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | + | 0.6964 | 69.64% |
| Glucocorticoid receptor binding | + | 0.8431 | 84.31% |
| Aromatase binding | + | 0.5305 | 53.05% |
| PPAR gamma | - | 0.4943 | 49.43% |
| Honey bee toxicity | - | 0.6523 | 65.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.16% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.31% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.43% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.20% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065564 |
| LOTUS | LTS0233794 |
| wikiData | Q105343661 |