Paederosidic Acid
PubChem CID: 21592249
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| Compound Synonyms | paederosidic acid, 18842-98-3, (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, 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,5R,7as)-5-hydroxy-7-((((methylsulfanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate, (1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate, (1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylic acid, (1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate, (1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate, (1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid, (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, DA-76553, MS-28550, CS-0027795, (1S,4AS,5S,7AS)-5-HYDROXY-7-({[(METHYLSULFANYL)CARBONYL]OXY}METHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)SC))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| 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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O12S |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Inchi Key | ICTKKPLVSHVNDV-FCVLBCLDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | paederosidic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC(=O)SC, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | Paederosidic Acid |
| Exact Mass | 464.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.099 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729