2-[3-acetyloxy-16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 3cb9f76e-be85-44c9-b912-146768066f8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[3-acetyloxy-16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-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/C33H50O6/c1-19(2)20(3)9-10-22(29(37)38)28-25(36)17-33(8)24-11-12-26-30(5,23(24)13-16-32(28,33)7)15-14-27(39-21(4)35)31(26,6)18-34/h11,13,19,22,25-28,34,36H,3,9-10,12,14-18H2,1-2,4-8H3,(H,37,38) |
| InChI Key | USCUFHFTPQCOLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[3-acetyloxy-16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-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/2023/11/97e48fc0-869f-11ee-a084-c93fc6ff2aef.jpg "2D Structure of 2-[3-acetyloxy-16-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-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 | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5912 | 59.12% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8750 | 87.50% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | - | 0.2630 | 26.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5307 | 53.07% |
| BSEP inhibitior | + | 0.9345 | 93.45% |
| P-glycoprotein inhibitior | + | 0.6835 | 68.35% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.7294 | 72.94% |
| CYP2C9 inhibition | - | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.8562 | 85.62% |
| CYP2C8 inhibition | + | 0.5962 | 59.62% |
| CYP inhibitory promiscuity | - | 0.8657 | 86.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | + | 0.6038 | 60.38% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.8048 | 80.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4158 | 41.58% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5437 | 54.37% |
| Estrogen receptor binding | + | 0.7306 | 73.06% |
| Androgen receptor binding | + | 0.7465 | 74.65% |
| Thyroid receptor binding | + | 0.5850 | 58.50% |
| Glucocorticoid receptor binding | + | 0.7682 | 76.82% |
| Aromatase binding | + | 0.7102 | 71.02% |
| PPAR gamma | + | 0.5924 | 59.24% |
| Honey bee toxicity | - | 0.7159 | 71.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 99.85% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.07% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.45% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.34% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.61% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.17% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.65% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.11% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.26% | 95.50% |
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 | 163065833 |
| LOTUS | LTS0137345 |
| wikiData | Q104198822 |