Osmanthuside A
PubChem CID: 101629458
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| Compound Synonyms | Osmanthuside A, 97457-19-7, [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, ((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEBI:178171, DTXSID001317220, (2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3-yl (E)-3-(4-hydroxyphenyl)acrylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1 |
| Inchi Key | TXIKDCCKEBXQGU-WYSYKVOOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | osmanthuside a |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Osmanthuside A |
| Exact Mass | 446.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2/b10-5+/t18-,20-,21-,22-,23-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729