[2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl] acetate
| Internal ID | 835adcf1-4b3c-4ae1-ac64-d929496789f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC(CCC1C(O1)(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C34H52O6/c1-21(36)38-19-23(9-12-29-34(8,20-35)40-29)24-13-17-33(7)26-10-11-27-30(3,4)28(39-22(2)37)15-16-31(27,5)25(26)14-18-32(24,33)6/h10,14,23-24,27-29,35H,9,11-13,15-20H2,1-8H3 |
| InChI Key | SHYHPAQWKHVTCD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O6 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cfcac0b0-83a4-11ee-88bb-55c400e9aa86.jpg "2D Structure of [2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.6716 | 67.16% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | + | 0.8258 | 82.58% |
| P-glycoprotein substrate | + | 0.5358 | 53.58% |
| CYP3A4 substrate | + | 0.7067 | 70.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| 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 | + | 0.6655 | 66.55% |
| 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 | - | 0.9288 | 92.88% |
| Skin irritation | + | 0.4898 | 48.98% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7124 | 71.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7144 | 71.44% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7340 | 73.40% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6431 | 64.31% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | + | 0.7165 | 71.65% |
| Androgen receptor binding | + | 0.7517 | 75.17% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.7427 | 74.27% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.30% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.91% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.07% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.97% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.32% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76374067 |
| LOTUS | LTS0185817 |
| wikiData | Q104197317 |