[(6aR,6aR,6bR,8aS,9R,12aR,14aR)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-6a-yl]methyl acetate
| Internal ID | 5ccfec9b-b7ba-4c58-ba84-a62a81c923a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(6aR,6aR,6bR,8aS,9R,12aR,14aR)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-6a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O3/c1-20-24(33)8-9-25-28(20,5)14-12-26-30(7)15-11-22-10-13-27(3,4)18-23(22)29(30,6)16-17-31(25,26)19-34-21(2)32/h20,25-26H,8-19H2,1-7H3/t20-,25+,26+,28+,29-,30+,31+/m0/s1 |
| InChI Key | NMSQAEXTDHSWRT-LVHKKXQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(6aR,6aR,6bR,8aS,9R,12aR,14aR)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-6a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ec17c70-7f39-11ee-a1de-07c9a1674f71.jpg "2D Structure of [(6aR,6aR,6bR,8aS,9R,12aR,14aR)-2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-6a-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5177 | 51.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9045 | 90.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9719 | 97.19% |
| P-glycoprotein inhibitior | + | 0.6256 | 62.56% |
| P-glycoprotein substrate | - | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | + | 0.4916 | 49.16% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4985 | 49.85% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8490 | 84.90% |
| Skin irritation | - | 0.6462 | 64.62% |
| Skin corrosion | - | 0.9805 | 98.05% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7219 | 72.19% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.6214 | 62.14% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5070 | 50.70% |
| Acute Oral Toxicity (c) | III | 0.8176 | 81.76% |
| Estrogen receptor binding | + | 0.8069 | 80.69% |
| Androgen receptor binding | + | 0.7099 | 70.99% |
| Thyroid receptor binding | + | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | + | 0.7527 | 75.27% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.14% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.50% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.27% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.89% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.78% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.59% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.63% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.50% | 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 | 162875266 |
| LOTUS | LTS0045336 |
| wikiData | Q105181951 |