[4-[3-(Hydroxymethyl)-3-methyloxiran-2-yl]-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate
| Internal ID | 82632a4b-240f-4221-b78e-8d1a80bb651f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-20(34)36-18-21(8-11-27-32(7,19-33)37-27)22-12-16-31(6)24-9-10-25-28(2,3)26(35)14-15-29(25,4)23(24)13-17-30(22,31)5/h9,13,21-22,25,27,33H,8,10-12,14-19H2,1-7H3 |
| InChI Key | ZPLDNEOLUBLZNG-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) | 76.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-[3-(Hydroxymethyl)-3-methyloxiran-2-yl]-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bec85c10-876f-11ee-a9bf-f331fe1961fd.jpg "2D Structure of [4-[3-(Hydroxymethyl)-3-methyloxiran-2-yl]-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)butyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | + | 0.7833 | 78.33% |
| P-glycoprotein substrate | + | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.8604 | 86.04% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.7682 | 76.82% |
| CYP2C8 inhibition | + | 0.6397 | 63.97% |
| CYP inhibitory promiscuity | - | 0.8752 | 87.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | + | 0.4898 | 48.98% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7224 | 72.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7894 | 78.94% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7840 | 78.40% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | + | 0.7789 | 77.89% |
| Androgen receptor binding | + | 0.7381 | 73.81% |
| Thyroid receptor binding | + | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.7243 | 72.43% |
| PPAR gamma | + | 0.5964 | 59.64% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 97.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.93% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.37% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.61% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.67% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.84% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
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 | 76374164 |
| LOTUS | LTS0160406 |
| wikiData | Q104202661 |