2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylene-heptanoic acid
| Internal ID | 01311c4b-6235-4725-bb08-0b2effa7220a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic 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/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34) |
| InChI Key | ONFPYGOMAADWAT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| FD74258 |
| 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylene-heptanoic acid |
![2D Structure of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylene-heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c502f4c0-8353-11ee-96c2-25c8266ea92e.jpg "2D Structure of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylene-heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8946 | 89.46% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | - | 0.2423 | 24.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8298 | 82.98% |
| P-glycoprotein inhibitior | - | 0.4812 | 48.12% |
| P-glycoprotein substrate | - | 0.6140 | 61.40% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.8398 | 83.98% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8351 | 83.51% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | - | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.7995 | 79.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | + | 0.6554 | 65.54% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.7881 | 78.81% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4469 | 44.69% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | - | 0.5906 | 59.06% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8059 | 80.59% |
| Acute Oral Toxicity (c) | III | 0.4944 | 49.44% |
| Estrogen receptor binding | + | 0.7561 | 75.61% |
| Androgen receptor binding | + | 0.7488 | 74.88% |
| Thyroid receptor binding | + | 0.7609 | 76.09% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 | 99.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.25% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.69% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.99% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.48% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73190067 |
| LOTUS | LTS0083925 |
| wikiData | Q105194655 |