[17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 40972050-d8c4-434d-9aa6-c287d13b41d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-21(9-8-10-23(19-33)20-34)24-13-17-32(7)26-11-12-27-29(3,4)28(36-22(2)35)15-16-30(27,5)25(26)14-18-31(24,32)6/h10-11,14,21,24,27-28,33-34H,8-9,12-13,15-20H2,1-7H3 |
| InChI Key | DNQFODDCLCHZET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f20159d0-841c-11ee-9064-d30d0c2c42e5.jpg "2D Structure of [17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.6263 | 62.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8517 | 85.17% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7203 | 72.03% |
| OATP1B3 inhibitior | - | 0.4369 | 43.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6619 | 66.19% |
| BSEP inhibitior | + | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | - | 0.5363 | 53.63% |
| CYP3A4 substrate | + | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.9509 | 95.09% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.8565 | 85.65% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7896 | 78.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.6007 | 60.07% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8265 | 82.65% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7477 | 74.77% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5844 | 58.44% |
| Acute Oral Toxicity (c) | III | 0.7068 | 70.68% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.7223 | 72.23% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.8328 | 83.28% |
| Aromatase binding | + | 0.7994 | 79.94% |
| PPAR gamma | + | 0.6880 | 68.80% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 97.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.48% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.01% | 94.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.21% | 82.69% |
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 | 163063313 |
| LOTUS | LTS0141339 |
| wikiData | Q103818553 |