17-(3-hydroxy-3-propan-2-ylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 1cfb4aaf-7605-4598-9f19-3450dfadd022 |
| 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 | 17-(3-hydroxy-3-propan-2-ylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O2/c1-7-27(29,17(2)3)18(4)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,5)24(21)13-15-26(22,23)6/h7-8,17-18,20-24,28-29H,1,9-16H2,2-6H3 |
| InChI Key | VJZMDHUFPFDPDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(3-hydroxy-3-propan-2-ylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/dcbd5940-840a-11ee-b467-c9f4fcd03f79.jpg "2D Structure of 17-(3-hydroxy-3-propan-2-ylpent-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5215 | 52.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5490 | 54.90% |
| OATP2B1 inhibitior | - | 0.7286 | 72.86% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.8698 | 86.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5719 | 57.19% |
| P-glycoprotein inhibitior | - | 0.6329 | 63.29% |
| P-glycoprotein substrate | + | 0.6358 | 63.58% |
| CYP3A4 substrate | + | 0.7334 | 73.34% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8923 | 89.23% |
| CYP2C9 inhibition | - | 0.9037 | 90.37% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | + | 0.5451 | 54.51% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5568 | 55.68% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9576 | 95.76% |
| Skin irritation | + | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5274 | 52.74% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7452 | 74.52% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8699 | 86.99% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.8316 | 83.16% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.5535 | 55.35% |
| PPAR gamma | - | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.6683 | 66.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 96.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.01% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.81% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.91% | 99.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.75% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.64% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.87% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.94% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.74% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.04% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.74% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.82% | 100.00% |
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 | 23426723 |
| LOTUS | LTS0264883 |
| wikiData | Q105287625 |