2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 7b83feac-29a1-46b6-a1e9-70512b643021 |
| 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)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h12,15,20,23-24,27-28H,3,10-11,13-14,16-19H2,1-2,4-9H3,(H,35,36) |
| InChI Key | AYHCPTDPDUADTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O4 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 8.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 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)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea4274c0-82a0-11ee-9191-a315a79f4c71.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)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8792 | 87.92% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.7973 | 79.73% |
| OATP1B3 inhibitior | - | 0.7775 | 77.75% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9362 | 93.62% |
| P-glycoprotein inhibitior | + | 0.7293 | 72.93% |
| P-glycoprotein substrate | - | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.6758 | 67.58% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.7176 | 71.76% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | + | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7344 | 73.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3931 | 39.31% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7159 | 71.59% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | III | 0.7721 | 77.21% |
| Estrogen receptor binding | + | 0.7652 | 76.52% |
| Androgen receptor binding | + | 0.7464 | 74.64% |
| Thyroid receptor binding | + | 0.6950 | 69.50% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.7206 | 72.06% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.7357 | 73.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.40% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.98% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.71% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.46% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.32% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.09% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.50% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.53% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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 | 138376506 |
| LOTUS | LTS0066296 |
| wikiData | Q104921104 |