6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
| Internal ID | 4d442d2e-8aeb-4608-9675-6533e8bda015 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37) |
| InChI Key | RBSWPLGAXXFHGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/70cfada0-82bb-11ee-afab-754e212675a4.jpg "2D Structure of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.7511 | 75.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8311 | 83.11% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.7080 | 70.80% |
| OATP1B3 inhibitior | - | 0.5175 | 51.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8297 | 82.97% |
| P-glycoprotein inhibitior | + | 0.6572 | 65.72% |
| P-glycoprotein substrate | - | 0.5721 | 57.21% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.6870 | 68.70% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.9295 | 92.95% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.5265 | 52.65% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7068 | 70.68% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | + | 0.6996 | 69.96% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4818 | 48.18% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7171 | 71.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.6881 | 68.81% |
| Androgen receptor binding | + | 0.7647 | 76.47% |
| Thyroid receptor binding | + | 0.5515 | 55.15% |
| Glucocorticoid receptor binding | + | 0.7918 | 79.18% |
| Aromatase binding | + | 0.8044 | 80.44% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.61% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.81% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.15% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.55% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.02% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.86% | 89.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.00% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.37% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.77% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.66% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.41% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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 | 72817962 |
| LOTUS | LTS0272935 |
| wikiData | Q104196448 |