(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-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 | 743ca41a-9688-4ebb-9cf4-7bc0af5d16dc |
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)-5-hydroxy-1-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)O)OC)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)O)OC)C)O)C)(C)C)O |
InChI | InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)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 | RQLAYFBJTRUEMT-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 |
There are no found synonyms. |
![2D Structure of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-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 2D Structure of (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-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/2023/07/902c87c0-2658-11ee-8182-91580112edcc.jpg)
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 | 98.23% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 97.60% | 97.79% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.22% | 82.69% |
CHEMBL204 | P00734 | Thrombin | 93.51% | 96.01% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
CHEMBL3837 | P07711 | Cathepsin L | 91.05% | 96.61% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.63% | 96.61% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.31% | 95.17% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.07% | 91.03% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.52% | 85.31% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.41% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.40% | 92.98% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.48% | 95.89% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.18% | 96.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.15% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
CHEMBL3045 | P05771 | Protein kinase C beta | 87.02% | 97.63% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.90% | 89.05% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 86.90% | 97.64% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.47% | 92.86% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.81% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.80% | 96.43% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.70% | 100.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.93% | 92.88% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.09% | 95.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.45% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.49% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.33% | 97.21% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.25% | 95.50% |
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.
Panax ginseng |
PubChem | 53319526 |
NPASS | NPC252182 |
ChEMBL | CHEMBL1669121 |
LOTUS | LTS0146290 |
wikiData | Q105243374 |