(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[9-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
| Internal ID | b98b7d0a-97db-4e0b-87b5-25e4a08e9b1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[9-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H126O34/c1-37-61(108-66-57(93)51(87)43(84)35-102-66)55(91)60(96)67(104-37)110-63-62(109-68-58(94)53(89)45(33-80)106-68)46(105-49(85)20-16-12-8-10-14-18-38(81)19-15-11-9-13-17-29-100-65-56(92)50(86)42(83)34-101-65)36-103-70(63)112-72(99)78-27-25-73(2,3)30-40(78)39-21-22-47-74(4)31-41(82)64(111-69-59(95)54(90)52(88)44(32-79)107-69)77(7,71(97)98)48(74)23-24-76(47,6)75(39,5)26-28-78/h21,37,40-48,50-70,79-80,82-84,86-96H,8-20,22-36H2,1-7H3,(H,97,98)/t37-,40-,41-,42+,43+,44+,45-,46-,47+,48+,50-,51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+,64-,65+,66-,67-,68-,69-,70-,74+,75+,76+,77-,78-/m0/s1 |
| InChI Key | WXMWVGUWXIVIQD-CPGOUPBDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C78H126O34 |
| Molecular Weight | 1607.80 g/mol |
| Exact Mass | 1606.8130511 g/mol |
| Topological Polar Surface Area (TPSA) | 532.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[9-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/65b8f470-8740-11ee-ac7e-0753b0bec73a.jpg "2D Structure of (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[9-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 | 99.73% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.67% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 98.13% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.42% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.55% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.83% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.29% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.61% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.57% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.94% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.97% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.55% | 96.21% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.02% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.97% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
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.
| Physena sessiliflora |
| PubChem | 101488438 |
| LOTUS | LTS0026688 |
| wikiData | Q105314763 |