6-[4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 214d2621-6285-40ea-99b2-5e009ee39d0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-17(12-20(34)13-18(2)28(38)39)22-14-26(37)32(7)27-21(8-11-31(22,32)6)29(4)10-9-25(36)30(5,16-40-19(3)33)24(29)15-23(27)35/h17-18,22,24,26,37H,8-16H2,1-7H3,(H,38,39) |
| InChI Key | YBRPSINOXZSXPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7bbdf640-85f9-11ee-b7fa-59bd6a555b72.jpg "2D Structure of 6-[4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8908 | 89.08% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6329 | 63.29% |
| BSEP inhibitior | + | 0.7959 | 79.59% |
| P-glycoprotein inhibitior | + | 0.7089 | 70.89% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.8464 | 84.64% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9522 | 95.22% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.8730 | 87.30% |
| CYP2C8 inhibition | + | 0.5905 | 59.05% |
| CYP inhibitory promiscuity | - | 0.8946 | 89.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | + | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9282 | 92.82% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6916 | 69.16% |
| Acute Oral Toxicity (c) | III | 0.4828 | 48.28% |
| Estrogen receptor binding | + | 0.6454 | 64.54% |
| Androgen receptor binding | + | 0.7151 | 71.51% |
| Thyroid receptor binding | - | 0.4940 | 49.40% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.7609 | 76.09% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.6814 | 68.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.64% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.99% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.43% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.04% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.57% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.71% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.99% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.97% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.67% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
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 | 162908874 |
| LOTUS | LTS0177572 |
| wikiData | Q104201541 |