CID 25244544
PubChem CID: 25244544
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| Compound Synonyms | sinapaldehyde glucoside, 154461-65-1, (E)-3-[3,5-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal, MS44380, (E)-3-[3,5-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | O=C/C=C/cccOC))ccc6)OC)))OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-3-[3,5-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O9 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYTCTPHTVUEGCL-RBKUQZRRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 7.0 |
| Synonyms | sinapaldehyde glucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, c/C=C/C=O, cOC, cOC(C)OC |
| Compound Name | CID 25244544 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 370.4 |
| 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 |
| Esol | -1.1015640307692312 |
| Inchi | InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17?/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
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FOUND_INto/from Aristolochia Rotunda (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boesenbergia Rotunda (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Griffithii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042084 - 4. Outgoing r'ship
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