CID 12004581
Internal ID | aea227e4-71e4-4b44-82b5-79174221c6b0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
SMILES (Canonical) | COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O |
InChI | InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12?,13?,14?,16+,17?/m1/s1 |
InChI Key | IBFYXTRXDNAPMM-VZVOBWAWSA-N |
Popularity | 484 references in papers |
Molecular Formula | C17H24O10 |
Molecular Weight | 388.40 g/mol |
Exact Mass | 388.13694696 g/mol |
Topological Polar Surface Area (TPSA) | 155.00 Ų |
XlogP | -2.30 |
24512-63-8 |
C17-H24-O10 |
MLS000563442 |
CHEMBL1417490 |
SCHEMBL16264978 |
HMS2217F04 |
Methyl (1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate |
SMR000232336 |
G0385 |
(1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic Acid Meth |
There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of CID 12004581 2D Structure of CID 12004581](https://plantaedb.com/storage/docs/compounds/2023/07/cid-12004581.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 | 96.88% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.69% | 92.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.92% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 81.56% | 97.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.29% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.24% | 95.83% |
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.
Cornus officinalis |
Eucommia ulmoides |
Gardenia jasminoides |
Lantana camara |
Paederia foetida |
Plantago asiatica |
Plantago depressa |
Rehmannia glutinosa |
Tinospora sagittata |
PubChem | 12004581 |
NPASS | NPC306344 |
ChEMBL | CHEMBL1417490 |