(6R)-6-[(3S,5R,9R,10R,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one
| Internal ID | b9067493-57e0-4ffa-9db0-683d8efafd96 |
| 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 | (6R)-6-[(3S,5R,9R,10R,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-18(2)16-20(30)17-19(3)22-9-10-23-21-8-11-25-27(4,5)26(31)13-15-29(25,7)24(21)12-14-28(22,23)6/h16,19,22,24-26,31H,8-15,17H2,1-7H3/t19-,22-,24+,25+,26+,28-,29-/m1/s1 |
| InChI Key | MNWRKGZVAPTSBI-ZAQTUOKRSA-N |
| Popularity | 1 reference 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 | 7.00 |
| Atomic LogP (AlogP) | 7.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(3S,5R,9R,10R,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/fc25d180-8415-11ee-be44-49c3161e7220.jpg "2D Structure of (6R)-6-[(3S,5R,9R,10R,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5679 | 56.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.5900 | 59.00% |
| P-glycoprotein substrate | - | 0.7462 | 74.62% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.7615 | 76.15% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7618 | 76.18% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7923 | 79.23% |
| Thyroid receptor binding | + | 0.7563 | 75.63% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.6735 | 67.35% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.21% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.95% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.58% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.85% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.52% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.85% | 92.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.38% | 89.05% |
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 | 14019705 |
| LOTUS | LTS0258351 |
| wikiData | Q105168647 |