[5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (E)-8-hydroxy-2,6-dimethyloct-6-enoate
PubChem CID: 101297685
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC/C=C/CCCCC=O)OCOC=O)C=COCCC6C%10))C=C)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)OCC21 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (E)-8-hydroxy-2,6-dimethyloct-6-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O12 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)OC=C12 |
| Inchi Key | MLZWMRAJMJNMHR-IRRADOKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | dihydrofoliamenthin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC(=O)OC1CC2CC(O[C@@H](C)OC)OC=C2C(=O)O1, CO |
| Compound Name | [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (E)-8-hydroxy-2,6-dimethyloct-6-enoate |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8+/t14?,15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1 |
| Smiles | CC(CCC/C(=C/CO)/C)C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053; ISBN:9788185042138