6-methoxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Internal ID | f9d04796-87a9-48a8-99a8-71ceb0168cf1 |
Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
IUPAC Name | 6-methoxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
SMILES (Canonical) | CC(=CCC1=C2C(=CC(=C1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC)C=CC(=O)O2)C |
SMILES (Isomeric) | CC(=CCC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)OC)C=CC(=O)O2)C |
InChI | InChI=1S/C27H36O14/c1-11(2)4-6-13-24-12(5-7-17(29)40-24)8-14(36-3)25(13)41-27-23(35)21(33)19(31)16(39-27)10-37-26-22(34)20(32)18(30)15(9-28)38-26/h4-5,7-8,15-16,18-23,26-28,30-35H,6,9-10H2,1-3H3/t15-,16-,18+,19-,20+,21+,22-,23-,26-,27+/m1/s1 |
InChI Key | RMAMWDIJEDRJIB-FNEKZUIJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H36O14 |
Molecular Weight | 584.60 g/mol |
Exact Mass | 584.21050582 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | -0.50 |
There are no found synonyms. |
![2D Structure of 6-methoxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one 2D Structure of 6-methoxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab927ae0-86d7-11ee-9666-e730dfb76b20.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.96% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.72% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.84% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.41% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.56% | 96.95% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.27% | 89.62% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.68% | 95.83% |
CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.46% | 94.03% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.20% | 94.75% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.02% | 86.92% |
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.
Rubia yunnanensis |
PubChem | 163005919 |
LOTUS | LTS0077752 |
wikiData | Q105240655 |