Ipolearoside
PubChem CID: 426000
Connections displayed (default: 10).
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| Compound Synonyms | 50867-38-4, IPOLEAROSIDE, NSC179188, DTXSID90330025, 50867-38-4 (name error), NSC-179188 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 396.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCOCO)CCC6OCOCC)CCC6O))O))O)))))))O))O.OCCOCO)CCC6O))O))O.CCCCCCOCOCC)CCC6O))O))O))))))CCCCCCCCCC=O)O)))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)oxane-2,3,4,5-tetrol, 3-hydroxy-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexadecanoic acid, 2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H76O23 |
| Inchi Key | UFBDGBNOGRHXFT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | ipolearoside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)O, COC(C)OC |
| Compound Name | Ipolearoside |
| Exact Mass | 924.478 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.478 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 925.0 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H42O8.C12H22O9.C6H12O6/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25, 1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15, 7-1-2-3(8)4(9)5(10)6(11)12-2/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25), 3-18H,1-2H3, 2-11H,1H2 |
| Smiles | CCCCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)C)O)O)O.CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)C)O)O)O.C(C1C(C(C(C(O1)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481