[3-hydroxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
| Internal ID | 33079fd4-227b-418b-be88-d85cee411bfe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-hydroxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O5/c1-18-9-11-24(37-28(18)35)19(2)23-17-27(36-20(3)33)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-28,34-35H,11-12,14-17H2,1-8H3 |
| InChI Key | BGSULZOAYNYEPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [3-hydroxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e5c962b0-8753-11ee-a7c3-5789407b9301.jpg "2D Structure of [3-hydroxy-17-[1-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)ethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5603 | 56.03% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8337 | 83.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.8558 | 85.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | + | 0.7265 | 72.65% |
| P-glycoprotein substrate | - | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.7347 | 73.47% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9141 | 91.41% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7388 | 73.88% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.5939 | 59.39% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7744 | 77.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7280 | 72.80% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.6839 | 68.39% |
| Androgen receptor binding | + | 0.6764 | 67.64% |
| Thyroid receptor binding | + | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | + | 0.8335 | 83.35% |
| Aromatase binding | + | 0.8064 | 80.64% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.7209 | 72.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 97.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.55% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.67% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.44% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.50% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.82% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.52% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.01% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
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 | 162920742 |
| LOTUS | LTS0220917 |
| wikiData | Q104935721 |