6-[(3a-Carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
| Internal ID | 783c95e1-252f-42bf-98e0-3aa9ecccf82e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H62O14/c1-19(2)20-9-14-41(36(50)51)16-15-39(5)21(26(20)41)7-8-24-37(3)12-11-25(38(4,18-42)23(37)10-13-40(24,39)6)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h18,20-32,34-35,43-47H,1,7-17H2,2-6H3,(H,48,49)(H,50,51) |
| InChI Key | YAJOPCXBYCGEFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O14 |
| Molecular Weight | 778.90 g/mol |
| Exact Mass | 778.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 6-[(3a-Carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e19f2f50-860c-11ee-bf1a-2f29c381f14e.jpg "2D Structure of 6-[(3a-Carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 95.75% | 91.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.37% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.07% | 97.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.14% | 92.98% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.77% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.72% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.16% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.36% | 97.36% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.23% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.84% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.46% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.35% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.89% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.56% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 97.14% |
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.
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| There are no matching plants. |
| PubChem | 85165803 |
| LOTUS | LTS0088702 |
| wikiData | Q105345423 |