2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid
| Internal ID | 62159c00-7de5-458f-977a-a778dfd592df |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O |
| InChI | InChI=1S/C54H82O22/c1-21(20-69-49-42(63)41(62)38(59)33(18-55)73-49)7-8-25-15-30(48(67)68)29-17-32-28-10-9-26-16-27(11-13-53(26,5)31(28)12-14-54(32,6)35(29)22(25)2)72-52-47(76-51-44(65)40(61)37(58)24(4)71-51)45(66)46(34(19-56)74-52)75-50-43(64)39(60)36(57)23(3)70-50/h9,15,21,23-24,27-28,31-34,36-47,49-52,55-66H,7-8,10-14,16-20H2,1-6H3,(H,67,68) |
| InChI Key | BJOCOQKFTSXCMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O22 |
| Molecular Weight | 1083.20 g/mol |
| Exact Mass | 1082.52977424 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7bec5f60-8759-11ee-a5e7-a781d79b61d1.jpg "2D Structure of 2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.23% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.15% | 97.36% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.05% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.14% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.16% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.36% | 91.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.22% | 93.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.42% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.73% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.04% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.68% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.86% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.52% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.09% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.83% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.75% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.27% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.65% | 86.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 80.89% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.88% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.24% | 93.18% |
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.
| Solanum aethiopicum |
| PubChem | 73821789 |
| LOTUS | LTS0238619 |
| wikiData | Q104937212 |