6-[[9-Acetyloxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Internal ID | 8c18ed35-7742-4c75-9d4a-c16f01cd1070 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 6-[[9-acetyloxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C50H80O19/c1-22-31(54)33(56)37(60)42(63-22)68-39-34(57)32(55)26(20-51)65-43(39)69-40-36(59)35(58)38(41(61)62)67-44(40)66-29-13-14-47(6)27(48(29,7)21-52)12-15-50(9)28(47)11-10-24-25-18-45(3,4)19-30(64-23(2)53)46(25,5)16-17-49(24,50)8/h10,22,25-40,42-44,51-52,54-60H,11-21H2,1-9H3,(H,61,62) |
InChI Key | NSSYEACXOHRXGX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H80O19 |
Molecular Weight | 985.20 g/mol |
Exact Mass | 984.52938032 g/mol |
Topological Polar Surface Area (TPSA) | 301.00 Ų |
XlogP | 2.90 |
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 | 98.16% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.44% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.28% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.40% | 95.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.99% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.85% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.38% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 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.
Melilotus officinalis |
Pueraria montana var. thomsonii |
PubChem | 85221226 |
LOTUS | LTS0048216 |
wikiData | Q105185239 |