[3-(6,10-Dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene)-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
| Internal ID | 0f6bbbe2-de2d-4ee6-b26b-79c4e6193e9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-(6,10-dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene)-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,26-28H,14-19H2,1-9H3 |
| InChI Key | MFZKUIXCYCZTDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O4 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-(6,10-Dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene)-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/91c478e0-85a8-11ee-9912-cf4146fe814e.jpg "2D Structure of [3-(6,10-Dimethyl-7-oxoundeca-3,5,9-trien-2-ylidene)-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6513 | 65.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.7751 | 77.51% |
| OATP1B3 inhibitior | - | 0.3340 | 33.40% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | + | 0.8798 | 87.98% |
| P-glycoprotein substrate | - | 0.6982 | 69.82% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.7392 | 73.92% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.9543 | 95.43% |
| CYP2C8 inhibition | - | 0.6001 | 60.01% |
| CYP inhibitory promiscuity | - | 0.7429 | 74.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | + | 0.5489 | 54.89% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8392 | 83.92% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.5959 | 59.59% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5292 | 52.92% |
| Acute Oral Toxicity (c) | III | 0.8040 | 80.40% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.6847 | 68.47% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | + | 0.7682 | 76.82% |
| PPAR gamma | + | 0.7216 | 72.16% |
| Honey bee toxicity | - | 0.6672 | 66.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.53% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.18% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.50% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.70% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 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 | 72746603 |
| LOTUS | LTS0130641 |
| wikiData | Q105163139 |