Osmanthuside H
PubChem CID: 192437
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| Compound Synonyms | Osmanthuside H, 149155-70-4, (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol, 2-(4-Hydroxyphenyl)ethyl-beta-D-apiosyl-(1-6)-beta-D-glucopyranoside, (2R,3S,4S,5R,6R)-2-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxane-3,4,5-triol, MEGxp0_000044, ACon1_001497, DTXSID60933562, AKOS040735759, NCGC00180444-01, Osmanthuside H, >=95% (LC/MS-ELSD), 2-(4-Hydroxyphenyl)ethyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside, (2R,3S,4S,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCC(CCC3CCCC3)C2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCC(COC3CCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H28O11 |
| Scaffold Graph Node Bond Level | c1ccc(CCOC2CCCC(COC3CCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVRQZYXJBVMHCW-OTCFHACESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.561 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.263 |
| Synonyms | osmanthuside h |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO |
| Compound Name | Osmanthuside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.7361164000000008 |
| Inchi | InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all