(3S,4S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5S)-7-hydroxy-5-methylhept-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-3,4,6,15-tetrol
| Internal ID | d59bcb36-5a5a-4b6b-b4ec-e44bf8260fc1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,4S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5S)-7-hydroxy-5-methylhept-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-3,4,6,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O5/c1-15(9-12-28)5-6-16(2)19-14-22(31)23-17-13-21(30)24-25(32)20(29)8-11-26(24,3)18(17)7-10-27(19,23)4/h5-6,15-25,28-32H,7-14H2,1-4H3/b6-5+/t15-,16-,17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27-/m1/s1 |
| InChI Key | AKZQHZDCJDFVJI-RLDPECEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O5 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5S)-7-hydroxy-5-methylhept-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-3,4,6,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/c76faf00-87f5-11ee-ae83-27842b747704.jpg "2D Structure of (3S,4S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5S)-7-hydroxy-5-methylhept-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-3,4,6,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.43% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.66% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.71% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.44% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.19% | 96.61% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.18% | 97.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.02% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.62% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.57% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.59% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.50% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.89% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.75% | 95.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.46% | 95.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.33% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.31% | 98.75% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.08% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.83% | 92.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.61% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.61% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.07% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.89% | 98.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.72% | 96.03% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.60% | 88.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.57% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.54% | 93.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.26% | 97.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.68% | 97.29% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.51% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.22% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Santalum album |
| PubChem | 163043209 |
| LOTUS | LTS0187055 |
| wikiData | Q105199452 |