2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | cfd9c542-3eeb-4148-a72f-b58e267ea7eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3 |
| InChI Key | ZVTVWDXRNMHGNY-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C42H70O12 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.48672766 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9283f160-86c2-11ee-965f-4bb45049436a.jpg "2D Structure of 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.05% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.84% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.99% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.45% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.31% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.30% | 97.36% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.83% | 95.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.57% | 93.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.34% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.84% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.54% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.11% | 95.89% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.28% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.02% | 95.83% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.58% | 97.86% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.27% | 97.53% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.48% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.20% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.96% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.65% | 96.21% |
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 | 75231332 |
| LOTUS | LTS0101088 |
| wikiData | Q105384643 |