Paederosidic acid
Internal ID | 2d035715-df6e-4239-bc91-4e77000f5bcb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
SMILES (Canonical) | CSC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O |
SMILES (Isomeric) | CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
InChI | InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 |
InChI Key | ICTKKPLVSHVNDV-FCVLBCLDSA-N |
Popularity | 3 references in papers |
Molecular Formula | C18H24O12S |
Molecular Weight | 464.40 g/mol |
Exact Mass | 464.09884737 g/mol |
Topological Polar Surface Area (TPSA) | 218.00 Ų |
XlogP | -2.30 |
18842-98-3 |
Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, (1S,4aS,5S,7aS)- |
(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
SCHEMBL424808 |
HY-N6998 |
AKOS037514933 |
AC-34347 |
MS-28550 |
CS-0027795 |
![2D Structure of Paederosidic acid 2D Structure of Paederosidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/paederosidic-acid.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 | 95.67% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.50% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
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.
Paederia foetida |
Plocama calabrica |
Saprosma scortechinii |
PubChem | 21592249 |
LOTUS | LTS0080895 |
wikiData | Q105111154 |