7-Hydroxy-2-(15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 94ccf49a-6406-4276-b310-1670577bcdb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 7-hydroxy-2-(15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-18(19(2)17-32)8-9-20(27(35)36)23-16-26(34)31(7)22-10-11-24-28(3,4)25(33)13-14-29(24,5)21(22)12-15-30(23,31)6/h19-20,23-24,26,32,34H,1,8-17H2,2-7H3,(H,35,36) |
| InChI Key | QHXWUJIUYIBLAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-2-(15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9184c6d0-83ae-11ee-a6e9-03608ec0567d.jpg "2D Structure of 7-Hydroxy-2-(15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5129 | 51.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8818 | 88.18% |
| OATP2B1 inhibitior | - | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | - | 0.2587 | 25.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6378 | 63.78% |
| BSEP inhibitior | - | 0.4700 | 47.00% |
| P-glycoprotein inhibitior | - | 0.5455 | 54.55% |
| P-glycoprotein substrate | - | 0.5869 | 58.69% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.9601 | 96.01% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9442 | 94.42% |
| CYP2C8 inhibition | + | 0.5125 | 51.25% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7164 | 71.64% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | + | 0.6110 | 61.10% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5292 | 52.92% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7821 | 78.21% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7933 | 79.33% |
| Acute Oral Toxicity (c) | III | 0.8110 | 81.10% |
| Estrogen receptor binding | + | 0.7162 | 71.62% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.8063 | 80.63% |
| Aromatase binding | + | 0.6903 | 69.03% |
| PPAR gamma | + | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.66% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.03% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.94% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.69% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.24% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.81% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.42% | 96.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.97% | 91.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.91% | 91.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.62% | 98.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.52% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.34% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74429186 |
| LOTUS | LTS0161175 |
| wikiData | Q104195834 |