6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
| Internal ID | 9821e9ae-6929-4238-9d2b-3f26b194ac5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H82O22/c1-46(2)14-16-51(45(65)74-42-34(60)32(58)31(57)26(19-53)69-42)17-15-49(6)23(24(51)18-46)8-9-28-48(5)12-11-29(47(3,4)27(48)10-13-50(28,49)7)70-43-37(72-41-33(59)30(56)25(55)20-67-41)35(61)36(38(73-43)40(63)64)71-44-39(62)52(66,21-54)22-68-44/h8,24-39,41-44,53-62,66H,9-22H2,1-7H3,(H,63,64) |
| InChI Key | ONUNLZYESYXULR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O22 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.52977424 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c27068f0-8557-11ee-9669-6587311ee8d0.jpg "2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid")
| 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 | 98.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.94% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.80% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.46% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.09% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.48% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.28% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.08% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.88% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.93% | 96.77% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.66% | 83.57% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.45% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.61% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.09% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
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.
| Heptapleurum arboricola |
| PubChem | 162960593 |
| LOTUS | LTS0201504 |
| wikiData | Q105195119 |