(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
| Internal ID | d6bdea56-9966-4e6b-9861-d1ba87ee020a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3/b6-5+/t15-,16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26-/m1/s1 |
| InChI Key | OJUYKMCASYNMLF-JRSSGIMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44O4 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/08f71bb0-8044-11ee-bc96-a96559cbde2f.jpg "2D Structure of (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6323 | 63.23% |
| Blood Brain Barrier | - | 0.5115 | 51.15% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5776 | 57.76% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5778 | 57.78% |
| BSEP inhibitior | - | 0.5913 | 59.13% |
| P-glycoprotein inhibitior | - | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.7448 | 74.48% |
| CYP3A4 inhibition | - | 0.6332 | 63.32% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.9310 | 93.10% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8392 | 83.92% |
| CYP2C8 inhibition | - | 0.7010 | 70.10% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7323 | 73.23% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | - | 0.5134 | 51.34% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.7522 | 75.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5812 | 58.12% |
| skin sensitisation | - | 0.8566 | 85.66% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8605 | 86.05% |
| Acute Oral Toxicity (c) | III | 0.7377 | 73.77% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.6588 | 65.88% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.6988 | 69.88% |
| Aromatase binding | + | 0.5552 | 55.52% |
| PPAR gamma | - | 0.5114 | 51.14% |
| Honey bee toxicity | - | 0.7144 | 71.44% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 97.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.34% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.33% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.01% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.43% | 97.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.56% | 99.35% |
| CHEMBL204 | P00734 | Thrombin | 87.45% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.43% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.82% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.07% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.45% | 96.77% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.41% | 97.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.13% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.47% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.38% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.19% | 90.17% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.57% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.55% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.97% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.87% | 98.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.86% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.79% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.54% | 95.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.39% | 92.88% |
| CHEMBL268 | P43235 | Cathepsin K | 80.86% | 96.85% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.85% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.59% | 96.43% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.45% | 97.23% |
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 | 163026041 |
| LOTUS | LTS0003642 |
| wikiData | Q105193307 |