(2R,5S)-5,6-dimethyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-6-enoic acid
| Internal ID | b3e6f445-50b1-4198-bfbb-6aca6f61dce6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,5S)-5,6-dimethyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h20-22,25H,1,9-18H2,2-8H3,(H,33,34)/t20-,21+,22+,25-,29+,30+,31-/m0/s1 |
| InChI Key | XQRIYUSVJDZWFP-DBXXCMFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 8.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,5S)-5,6-dimethyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-6-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6647d870-85dd-11ee-b1b2-6d2642447079.jpg "2D Structure of (2R,5S)-5,6-dimethyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-6-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5632 | 56.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8668 | 86.68% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8122 | 81.22% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7552 | 75.52% |
| P-glycoprotein inhibitior | - | 0.5096 | 50.96% |
| P-glycoprotein substrate | - | 0.6336 | 63.36% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7892 | 78.92% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4442 | 44.42% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5870 | 58.70% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4946 | 49.46% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | + | 0.7012 | 70.12% |
| Androgen receptor binding | + | 0.7619 | 76.19% |
| Thyroid receptor binding | + | 0.6693 | 66.93% |
| Glucocorticoid receptor binding | + | 0.7376 | 73.76% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.5873 | 58.73% |
| Honey bee toxicity | - | 0.8381 | 83.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 | 99.91% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.02% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.89% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.73% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.24% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.96% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.93% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.50% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 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 | 162892403 |
| LOTUS | LTS0125985 |
| wikiData | Q105339995 |