6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 3ea6ee1f-1c21-407c-a0ac-54973803791b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-24(35)30(7)25-19(13-23(34)29(18,30)6)28(5)9-8-22(33)27(3,4)21(28)14-20(25)32/h10,16,18,21,23-24,34-35H,8-9,11-14H2,1-7H3,(H,36,37) |
| InChI Key | YSBMLQVCOATJAG-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) | 129.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f4b0ac40-8624-11ee-b563-4f9ec3409918.jpg "2D Structure of 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6430 | 64.30% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8215 | 82.15% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.8803 | 88.03% |
| P-glycoprotein inhibitior | + | 0.5913 | 59.13% |
| P-glycoprotein substrate | - | 0.5341 | 53.41% |
| CYP3A4 substrate | + | 0.6518 | 65.18% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| 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 | - | 0.5980 | 59.80% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5148 | 51.48% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | + | 0.6863 | 68.63% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.7892 | 78.92% |
| Aromatase binding | + | 0.7596 | 75.96% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 95.90% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.23% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.22% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.91% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.76% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 82.72% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.90% | 100.00% |
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 | 162816593 |
| LOTUS | LTS0090366 |
| wikiData | Q104202018 |