[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate
Internal ID | 1d5a0f1d-41b0-4b04-b935-95b81186f200 |
Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
IUPAC Name | [(3R,5S)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate |
SMILES (Canonical) | CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C |
SMILES (Isomeric) | CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)OC3[C@@H](C([C@@H](C(O3)COC4[C@@H](C([C@@H](C(O4)CO)O)O)O)O)O)O)C |
InChI | InChI=1S/C25H34O14/c1-25(2)5-4-10-6-11(13(34-3)7-12(10)39-25)22(33)38-24-21(32)19(30)17(28)15(37-24)9-35-23-20(31)18(29)16(27)14(8-26)36-23/h4-7,14-21,23-24,26-32H,8-9H2,1-3H3/t14?,15?,16-,17-,18?,19?,20-,21-,23?,24?/m1/s1 |
InChI Key | BKABLXWGRDWHDB-QPJFBYRUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H34O14 |
Molecular Weight | 558.50 g/mol |
Exact Mass | 558.19485575 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | -1.60 |
There are no found synonyms. |
![2D Structure of [(3R,5S)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate 2D Structure of [(3R,5S)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d4cc6620-8563-11ee-97d5-f9d41ed8149a.jpg)
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 | 99.20% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.21% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.69% | 94.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.98% | 96.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.04% | 97.36% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.96% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.10% | 90.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.98% | 96.61% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.31% | 96.90% |
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.
Gentiana macrophylla |
PubChem | 5319172 |
LOTUS | LTS0089149 |
wikiData | Q105100790 |