Foliamenthin
PubChem CID: 76967939
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| Compound Synonyms | Foliamenthin, UNII-4232720J14, 4232720J14, 21848-66-8, 2,6-Octadienoic acid, 8-hydroxy-2,6-dimethyl-, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano(3,4-C)pyran-3-yl ester, Q27258478, 2,6-OCTADIENOIC ACID, 8-HYDROXY-2,6-DIMETHYL-, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-1-OXO-1H,3H-PYRANO(3,4-C)PYRAN-3-YL ESTER |
|---|---|
| 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/CC/C=C/C=O)OCOC=O)C=COC[C@@H][C@@H]6C%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 | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)OCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aS,5R)-5-ethenyl-1-oxo-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O12 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)OC=C12 |
| Inchi Key | BGEODRYTLBLROB-AXCNTMPCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | foliamenthin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C(=O)OC1C[C@H]2CC(O[C@H](C)OC)OC=C2C(=O)O1, C=CC, CO |
| Compound Name | Foliamenthin |
| Exact Mass | 540.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H36O12/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/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8+,14-7+/t15-,16+,18+,19?,20+,21-,22+,25?,26-/m1/s1 |
| Smiles | C/C(=C\CO)/CC/C=C(\C)/C(=O)OC1C[C@H]2[C@H](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 | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172362461; ISBN:9788185042053