6-(3-Hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | 018247c4-7094-4da4-bea1-dd0b413d61a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21-22,34H,8-14H2,1-7H3,(H,36,37) |
| InChI Key | RDMQPKIDHAFXKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| AKOS040761763 |
![2D Structure of 6-(3-Hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a891f7e0-857a-11ee-85cd-9537220f8064.jpg "2D Structure of 6-(3-Hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6602 | 66.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.7396 | 73.96% |
| P-glycoprotein inhibitior | + | 0.5926 | 59.26% |
| P-glycoprotein substrate | - | 0.6344 | 63.44% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.6695 | 66.95% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3916 | 39.16% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6593 | 65.93% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8210 | 82.10% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.6217 | 62.17% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | + | 0.7383 | 73.83% |
| PPAR gamma | + | 0.6298 | 62.98% |
| Honey bee toxicity | - | 0.8031 | 80.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.01% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.78% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.02% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.85% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.65% | 88.84% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.04% | 95.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.00% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.69% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.02% | 82.69% |
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 | 78075359 |
| LOTUS | LTS0164632 |
| wikiData | Q104196496 |