(3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
Internal ID | c1f1a29c-8b9b-4708-bc03-6665daea0c45 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4(C5(CCC(O5)C(C)(C)O)C)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@@]4([C@@]5(CC[C@@H](O5)C(C)(C)O)C)O)C)O)C)(C)C)O |
InChI | InChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23+,26+,27-,28-,29+,30-/m1/s1 |
InChI Key | QYGPFTLXAZGSEF-XFYKLYLOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H52O5 |
Molecular Weight | 492.70 g/mol |
Exact Mass | 492.38147475 g/mol |
Topological Polar Surface Area (TPSA) | 90.20 Ų |
XlogP | 4.70 |
There are no found synonyms. |
![2D Structure of (3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol 2D Structure of (3S,5R,8R,9S,10R,12R,13R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol](https://plantaedb.com/storage/docs/compounds/2023/11/02e24890-8626-11ee-84d7-c1bacb464c47.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 | 97.02% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.16% | 97.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.54% | 95.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.24% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.86% | 96.61% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.68% | 97.31% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.39% | 95.58% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.33% | 95.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.67% | 96.09% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.32% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.46% | 96.43% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.22% | 85.30% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.20% | 89.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.86% | 97.79% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.67% | 83.82% |
CHEMBL238 | Q01959 | Dopamine transporter | 83.22% | 95.88% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.30% | 91.03% |
CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.19% | 95.42% |
CHEMBL204 | P00734 | Thrombin | 80.45% | 96.01% |
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.
Betula fruticosa |
PubChem | 163016055 |
LOTUS | LTS0130625 |
wikiData | Q105230118 |