(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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 | 55d86d6e-bde1-4297-9a52-fa877f498c01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)OC(=O)C)O)O)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| InChI | InChI=1S/C62H96O30/c1-24-44(88-51-43(77)46(32(69)22-82-51)89-50-40(74)36(70)31(68)21-81-50)39(73)42(76)52(83-24)90-48-47(86-27(4)66)45(85-26(3)65)25(2)84-54(48)92-56(80)61-15-14-57(5,6)18-29(61)28-10-11-34-58(7)19-30(67)49(91-53-41(75)38(72)37(71)33(20-63)87-53)60(9,55(78)79)35(58)12-13-59(34,8)62(28,23-64)17-16-61/h10,24-25,29-54,63-64,67-77H,11-23H2,1-9H3,(H,78,79)/t24-,25+,29+,30+,31-,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47-,48+,49+,50+,51+,52-,53+,54-,58-,59-,60+,61+,62+/m1/s1 |
| InChI Key | NMNHUVGYJRJFDO-PBKUJMFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H96O30 |
| Molecular Weight | 1321.40 g/mol |
| Exact Mass | 1320.59864164 g/mol |
| Topological Polar Surface Area (TPSA) | 462.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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/f6dd8980-85e8-11ee-8b2a-4b19b4e19502.jpg "2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.30% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.49% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.18% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.99% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.30% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.89% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.24% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.66% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.97% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.60% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.17% | 95.00% |
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.
| Carpolobia alba |
| PubChem | 163027093 |
| LOTUS | LTS0135216 |
| wikiData | Q105181877 |