[6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate
| Internal ID | 636c1962-d3c5-4ea0-b42a-574845dc7e8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(CC(=O)C(C(O1)(C)C)O)C2C(C=C3C2(CC(C4C3(C(CC5C4(C=CC(=O)C5(C)C)C)O)C)O)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(CC(=O)C(C(O1)(C)C)O)[C@@H]2[C@@H](C=C3[C@]2(C[C@H]([C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)O)C)O |
| InChI | InChI=1S/C32H46O9/c1-15(33)40-27-16(11-18(35)26(39)29(4,5)41-27)24-17(34)12-21-31(24,7)14-19(36)25-30(6)10-9-22(37)28(2,3)20(30)13-23(38)32(21,25)8/h9-10,12,16-17,19-20,23-27,34,36,38-39H,11,13-14H2,1-8H3/t16?,17-,19-,20+,23-,24-,25-,26?,27?,30+,31-,32-/m1/s1 |
| InChI Key | AIEVJENUSKHWHX-SBOSOUQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe19ee50-8233-11ee-accd-8bc978b3252d.jpg "2D Structure of [6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.7961 | 79.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.7953 | 79.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein substrate | + | 0.6423 | 64.23% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.7097 | 70.97% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8294 | 82.94% |
| CYP2C8 inhibition | + | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5208 | 52.08% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.5506 | 55.06% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3818 | 38.18% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5538 | 55.38% |
| skin sensitisation | - | 0.7904 | 79.04% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | I | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.7567 | 75.67% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | + | 0.7461 | 74.61% |
| Aromatase binding | + | 0.7342 | 73.42% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.6529 | 65.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.47% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.90% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.55% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101421455 |
| LOTUS | LTS0034835 |
| wikiData | Q104403447 |