Methyl 6-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
| Internal ID | 2dcfb267-983a-4859-ae63-f722d71430f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 6-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-20,26,33,37H,9-14H2,1-8H3 |
| InChI Key | DMGHVFKVXXJZON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O8 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 6-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/93560500-8736-11ee-8b7e-9334c3e90da2.jpg "2D Structure of Methyl 6-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.7303 | 73.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | - | 0.2555 | 25.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8415 | 84.15% |
| P-glycoprotein inhibitior | + | 0.6807 | 68.07% |
| P-glycoprotein substrate | - | 0.5258 | 52.58% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7477 | 74.77% |
| CYP2C9 inhibition | - | 0.8144 | 81.44% |
| CYP2C19 inhibition | - | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8595 | 85.95% |
| CYP2C8 inhibition | + | 0.4799 | 47.99% |
| CYP inhibitory promiscuity | - | 0.8658 | 86.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | + | 0.6668 | 66.68% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.4820 | 48.20% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | + | 0.7791 | 77.91% |
| Aromatase binding | + | 0.7782 | 77.82% |
| PPAR gamma | + | 0.5817 | 58.17% |
| Honey bee toxicity | - | 0.6626 | 66.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6138 | 61.38% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.11% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.52% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.26% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 91.14% | 89.76% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.03% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.60% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.60% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.09% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.34% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.10% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.93% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.77% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.50% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.72% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.28% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.42% | 97.50% |
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 | 73817496 |
| LOTUS | LTS0092854 |
| wikiData | Q104985074 |