(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
| Internal ID | 9df46164-c247-42e8-972d-893b11d5e050 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| SMILES (Canonical) | CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(CCCC(C)(C)OC)O)C)O)C)O)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@H](CCCC(C)(C)OC)O)C)O)C)O)(C)C)O |
| InChI | InChI=1S/C30H54O5/c1-26(2,35-8)13-9-10-19(31)18-11-15-29(6)24(18)20(32)16-22-28(5)14-12-23(34)27(3,4)25(28)21(33)17-30(22,29)7/h18-25,31-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24+,25+,28-,29-,30-/m1/s1 |
| InChI Key | YRJCMCBXAVZZTO-HDFOMQQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H54O5 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol](https://plantaedb.com/storage/docs/compounds/2023/07/b88919f0-2237-11ee-8601-b963d7cc738c.jpg "2D Structure of (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.53% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.74% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.03% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.54% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.62% | 97.79% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 91.97% | 87.16% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.89% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.79% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.79% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.51% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.49% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.44% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.16% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.10% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.04% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.76% | 95.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.71% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.19% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.12% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.09% | 96.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.09% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.56% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.28% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.27% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.24% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.20% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.09% | 97.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.74% | 92.94% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.33% | 97.63% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.21% | 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.
To see more specific details click the taxa you are interested in.
| Panax ginseng |
| PubChem | 53316854 |
| NPASS | NPC187471 |
| ChEMBL | CHEMBL1669120 |
| LOTUS | LTS0163736 |
| wikiData | Q105352814 |