2-[[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | a148d30c-6ccb-4af9-973a-3a5240ecf27b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 2-[[10-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)OC)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)OC)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C49H82O19/c1-22-31(54)39(68-42-37(60)35(58)33(56)27(19-51)66-42)38(61)43(64-22)67-30-10-11-45(4)28(46(30,5)20-52)9-12-47(6)40(45)25(62-8)15-23-24-16-44(2,3)13-14-49(24,29(53)17-48(23,47)7)21-63-41-36(59)34(57)32(55)26(18-50)65-41/h15,22,24-43,50-61H,9-14,16-21H2,1-8H3 |
InChI Key | IKMXYBYIHFCDNF-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C49H82O19 |
Molecular Weight | 975.20 g/mol |
Exact Mass | 974.54503038 g/mol |
Topological Polar Surface Area (TPSA) | 307.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
![2D Structure of 2-[[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[[10-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0dac0170-8576-11ee-8c75-953f140f96f0.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.15% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.79% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.68% | 94.75% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.76% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.91% | 86.92% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.36% | 97.53% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.67% | 92.78% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
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.
Clinopodium micranthum |
PubChem | 163009449 |
LOTUS | LTS0147585 |
wikiData | Q105114805 |