Paederoside
PubChem CID: 442432
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| Compound Synonyms | PAEDEROSIDE, 20547-45-9, carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester, CHEBI:7888, CHEMBL517133, MEGxp0_000910, ACon0_001258, ACon1_000548, [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate, AC1L9CTB, ((4S,7S,8S,11S)-2-oxo-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(5.3.1.04,11)undeca-1(10),5-dien-6-yl)methyl methylsulfanylformate, (4R,7S,8S,11S)-6-((((methylsulphanyl)carbonyl)oxy)methyl)-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(5.3.1.0,)undeca-1(10),5-dien-2-one, (4R,7S,8S,11S)-6-({[(methylsulphanyl)carbonyl]oxy}methyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0,]undeca-1(10),5-dien-2-one, carbonothioic acid, O-(((2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent(cd)inden-4-yl)methyl) S-methyl ester, SCHEMBL422181, HY-N2432, AKOS037515167, NCGC00168973-01, NCGC00168973-03, DA-66450, MS-28054, CS-0022650, C09795, BRD-K18630277-001-01-3, Q27107605 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C(CC4CCCCC4)CCC1C23 |
| 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]5OC8=O)))))COC=O)SC)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OC2CCC3C(OC4CCCCO4)OCC1C23 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H22O11S |
| Scaffold Graph Node Bond Level | O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23 |
| Inchi Key | OJISWUQNQQWEND-FCVLBCLDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | paederoside |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC(=O)SC, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1 |
| Compound Name | Paederoside |
| Exact Mass | 446.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.088 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729