Magnolidin
PubChem CID: 5477035
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| Compound Synonyms | NSC287440, MAGNOLIDIN, NSC-287440 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OCCOCCcccccc6)O))O))))))))OCCC6OCOCC)CCC6O))O))O)))))))O))COCOCC)CCC6O))O))O.OC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H48O20 |
| Inchi Key | NGCYQXCANCVPJY-QGLCECKVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | magnolidin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)O, cO |
| Compound Name | Magnolidin |
| Exact Mass | 788.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 788.7 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H40O16.C9H8O4/c1-9-15(29)18(32)20(34)24(39-9)38-8-14-17(31)23(42-26-21(35)19(33)16(30)10(2)40-26)22(36)25(41-14)37-6-5-11-3-4-12(27)13(28)7-11, 10-7-3-1-6(5-8(7)11)2-4-9(12)13/h3-4,7,9-10,14-36H,5-6,8H2,1-2H3, 1-5,10-11H,(H,12,13)/b, 4-2+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O.C1=CC(=C(C=C1/C=C/C(=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 Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042084