(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
Internal ID | 9f9db90d-ad5e-49a1-a0b2-af89c5e2bfd8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
InChI | InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35+,39+,40-,41+,42-/m1/s1 |
InChI Key | IIIOQVDDEWZCEQ-ZWFMOVEUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H66O14 |
Molecular Weight | 795.00 g/mol |
Exact Mass | 794.44525677 g/mol |
Topological Polar Surface Area (TPSA) | 233.00 Ų |
XlogP | 3.20 |
There are no found synonyms. |
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 | 97.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.59% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.20% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.00% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.99% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
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.
Helichrysum arenarium |
Nauclea diderrichii |
Oryza sativa |
Senecio bonariensis |
PubChem | 162939513 |
LOTUS | LTS0199905 |
wikiData | Q105234605 |