17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | f257a73e-e1d1-45c4-9541-f75de8e7428a |
| 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 | 17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(C)C(CC=C(C)C)O)C)C |
| SMILES (Isomeric) | CC1C2CCC3=C(C2(CCC1=O)C)CCC4(C3(CCC4C(C)C(CC=C(C)C)O)C)C |
| InChI | InChI=1S/C29H46O2/c1-18(2)8-11-25(30)20(4)22-12-16-29(7)24-10-9-21-19(3)26(31)14-15-27(21,5)23(24)13-17-28(22,29)6/h8,19-22,25,30H,9-17H2,1-7H3 |
| InChI Key | UFDNXRVQTVWUSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/78a05980-8663-11ee-ac07-0df23e47c9d0.jpg "2D Structure of 17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6521 | 65.21% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6761 | 67.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9341 | 93.41% |
| P-glycoprotein inhibitior | + | 0.5848 | 58.48% |
| P-glycoprotein substrate | - | 0.6841 | 68.41% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.9189 | 91.89% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9112 | 91.12% |
| CYP2C8 inhibition | - | 0.6010 | 60.10% |
| CYP inhibitory promiscuity | - | 0.7080 | 70.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | + | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5315 | 53.15% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | + | 0.5181 | 51.81% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7080 | 70.80% |
| Acute Oral Toxicity (c) | III | 0.8740 | 87.40% |
| Estrogen receptor binding | + | 0.8126 | 81.26% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | + | 0.7846 | 78.46% |
| Aromatase binding | + | 0.6546 | 65.46% |
| PPAR gamma | + | 0.6763 | 67.63% |
| Honey bee toxicity | - | 0.7362 | 73.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.90% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.60% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.51% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.38% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.90% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71436828 |
| LOTUS | LTS0138264 |
| wikiData | Q105271467 |