Valerosidate
PubChem CID: 10457051
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| Compound Synonyms | Valerosidate, Valerosidatum, 29505-31-5, [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate, Valerosidic acid, ((1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl) 3-methylbutanoate, MEGxp0_000855, ACon1_000663, CHEBI:80904, AKOS040762480, NCGC00169481-01, [(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-6alpha,7beta-dihydroxy-7-methyl-1alpha-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl beta-D-glucopyranoside, CS-0113311, C17068, BRD-K09737252-001-01-6, Q27151402 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6C[C@@H][C@@]5C)O))O)))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2COCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O11 |
| Scaffold Graph Node Bond Level | C1=C(COC2CCCCO2)C2CCCC2CO1 |
| Inchi Key | LANCLZFYVLANQS-RHMPUOGUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | valerosidate, valerosidatum |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O[C@H]1CCC(C)=CO1, CO, CO[C@@H](C)OC |
| Compound Name | Valerosidate |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(C)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:ISBN:9788172361792