5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 04da9f5d-83ae-4556-8f61-04d0cd056ead |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39) |
| InChI Key | KQKZINUOFUEGEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O7 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d1923e40-81b4-11ee-8b4e-71b314a8aa6a.jpg "2D Structure of 5-acetyloxy-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.7379 | 73.79% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | + | 0.8075 | 80.75% |
| P-glycoprotein substrate | - | 0.5954 | 59.54% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9161 | 91.61% |
| CYP2C8 inhibition | + | 0.6761 | 67.61% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.7544 | 75.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.8652 | 86.52% |
| Aromatase binding | + | 0.7652 | 76.52% |
| PPAR gamma | + | 0.7325 | 73.25% |
| Honey bee toxicity | - | 0.7315 | 73.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6155 | 61.55% |
| 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 | 98.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.12% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.76% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.60% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.92% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.46% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.37% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.69% | 92.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.20% | 97.21% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.11% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.40% | 85.30% |
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 | 163002048 |
| LOTUS | LTS0070223 |
| wikiData | Q105144603 |