[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] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID: 101289834
Connections displayed (default: 10).
Loading graph...
| 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 | C=CCCOC=CC6CCOC=O)/C=C/CCCC=C))O)C)))))/C))))OC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)OCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| 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] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O12 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)OC=C12 |
| Inchi Key | FPDCQAOWJZHIQX-PXEVUWNTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | menthiafolin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC1CC2CC(O[C@@H](C)OC)OC=C2C(=O)O1, C=CC, 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] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate |
| Exact Mass | 540.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 540.6 |
| 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/C26H36O12/c1-5-14-15-10-18(36-22(31)13(3)8-7-9-26(4,33)6-2)37-23(32)16(15)12-34-24(14)38-25-21(30)20(29)19(28)17(11-27)35-25/h5-6,8,12,14-15,17-21,24-25,27-30,33H,1-2,7,9-11H2,3-4H3/b13-8+/t14?,15?,17-,18?,19-,20+,21-,24?,25+,26?/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C=C)O)/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