2,3,14-trihydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | a8a711da-cfea-4554-91af-921a3ead0a4f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2,3,14-trihydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)C(C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C28H46O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-19,21-22,24-25,29,31-33H,7-11,13-14H2,1-6H3 |
| InChI Key | UPQHDDLJIDVNJE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H46O5 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,3,14-trihydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e16da460-85ba-11ee-a47e-839ded3a0fb6.jpg "2D Structure of 2,3,14-trihydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5381 | 53.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8310 | 83.10% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4646 | 46.46% |
| P-glycoprotein inhibitior | - | 0.6359 | 63.59% |
| P-glycoprotein substrate | + | 0.5471 | 54.71% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | - | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.8761 | 87.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | + | 0.6543 | 65.43% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5702 | 57.02% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.7034 | 70.34% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8264 | 82.64% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.7606 | 76.06% |
| Aromatase binding | + | 0.5553 | 55.53% |
| PPAR gamma | - | 0.5532 | 55.32% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.51% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.12% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.18% | 94.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73085406 |
| LOTUS | LTS0156633 |
| wikiData | Q105276947 |