[3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 393f384a-a6f0-4a96-9fac-43a3078511bc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-17(2)19(4)27(33)14-18(3)24-10-11-25-23-9-8-21-15-22(32)12-13-29(21,6)26(23)16-28(30(24,25)7)34-20(5)31/h8,17-19,22-28,32-33H,9-16H2,1-7H3 |
| InChI Key | FWOFLAFLCPNJMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/495e2290-84a7-11ee-a739-61b9473b8341.jpg "2D Structure of [3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8449 | 84.49% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | - | 0.2984 | 29.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7255 | 72.55% |
| P-glycoprotein inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein substrate | + | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.9477 | 94.77% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | - | 0.9477 | 94.77% |
| CYP2C8 inhibition | + | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | - | 0.8442 | 84.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | + | 0.6131 | 61.31% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5581 | 55.81% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5746 | 57.46% |
| skin sensitisation | - | 0.6572 | 65.72% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6710 | 67.10% |
| Acute Oral Toxicity (c) | I | 0.4383 | 43.83% |
| Estrogen receptor binding | + | 0.6777 | 67.77% |
| Androgen receptor binding | + | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.7016 | 70.16% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.5690 | 56.90% |
| Honey bee toxicity | - | 0.6389 | 63.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.37% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.40% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.16% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.48% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.13% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.96% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.18% | 89.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.41% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837446 |
| LOTUS | LTS0027025 |
| wikiData | Q105003448 |