(6,10,10,14,15,18,21-Heptamethyl-4,22-dioxo-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-en-9-yl) acetate
| Internal ID | 7f0cdddc-8f28-492f-aa3c-a40dcaa27a5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6,10,10,14,15,18,21-heptamethyl-4,22-dioxo-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-en-9-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C |
| InChI | InChI=1S/C32H46O5/c1-19(33)36-23-10-11-29(6)21(26(23,2)3)9-12-31(8)24(29)20(34)17-22-30(31,7)16-15-28(5)14-13-27(4)18-32(22,28)37-25(27)35/h17,21,23-24H,9-16,18H2,1-8H3 |
| InChI Key | OTZLDBJTGRBCPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O5 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (6,10,10,14,15,18,21-Heptamethyl-4,22-dioxo-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-en-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/96a3c1e0-8568-11ee-8faf-31d968a5f70d.jpg "2D Structure of (6,10,10,14,15,18,21-Heptamethyl-4,22-dioxo-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-en-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5799 | 57.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7820 | 78.20% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | - | 0.3519 | 35.19% |
| OATP1B3 inhibitior | + | 0.8596 | 85.96% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9495 | 94.95% |
| P-glycoprotein inhibitior | + | 0.7689 | 76.89% |
| P-glycoprotein substrate | - | 0.7567 | 75.67% |
| CYP3A4 substrate | + | 0.7166 | 71.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.7055 | 70.55% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.7678 | 76.78% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.6654 | 66.54% |
| CYP2C8 inhibition | + | 0.5869 | 58.69% |
| CYP inhibitory promiscuity | - | 0.8295 | 82.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.5281 | 52.81% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7134 | 71.34% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | III | 0.7390 | 73.90% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.8051 | 80.51% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.6813 | 68.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5750 | 57.50% |
| 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 | 96.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.42% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.33% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.68% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.20% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.00% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.52% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74051555 |
| LOTUS | LTS0195550 |
| wikiData | Q105199957 |