(3S,5R,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-3,12-diol
| Internal ID | bf9b1aba-ff89-4b7f-810a-5a3f2c825903 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,5R,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-3,12-diol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)OC)O)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[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)(C)C)O |
| InChI | InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 |
| InChI Key | VTHKHDICJFLCRO-CIUNGYTJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H54O4 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.20 |
| RefChem:910286 |
| 20(R)-25-methoxyldammarane-3beta,12beta,20-triol |
| 20(R)-25-Methoxyl-Dammarane-3Beta,12Beta,20-Triol |
| (3S,5R,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-3,12-diol |
| CHEMBL1669119 |
![2D Structure of (3S,5R,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-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/07/5862b660-225b-11ee-a644-f3650f4cba9e.jpg "2D Structure of (3S,5R,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-3,12-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.89% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.77% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.42% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.11% | 85.31% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.97% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.27% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.78% | 91.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.57% | 95.58% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.13% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.98% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.87% | 92.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.80% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.34% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.12% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.06% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.48% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.46% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.91% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.72% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.65% | 89.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.50% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.06% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.79% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.64% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.40% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.31% | 97.21% |
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 | 53322140 |
| NPASS | NPC1340 |
| ChEMBL | CHEMBL1669119 |
| LOTUS | LTS0079819 |
| wikiData | Q105292740 |