methyl (1R,4S,9S,11S)-4-hydroxy-9-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undec-5-ene-11-carboxylate
PubChem CID: 101118343
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCC4CCC(C3)C42)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]OCO[C@H]OC[C@]C7C[C@@H]7C=O)OC))))C=C5))))O))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OC3CC4CCC(CO3)C42)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4S,9S,11S)-4-hydroxy-9-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undec-5-ene-11-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O11 |
| Scaffold Graph Node Bond Level | C1=CC2CC3OCC1C2C(OC1CCCCO1)O3 |
| Inchi Key | YFEOPJWHUMIDGW-FFCBOREKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | macrophylloside |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO, COC(C)=O, CO[C@@H](C)OC(C)O[C@H](C)OC |
| Compound Name | methyl (1R,4S,9S,11S)-4-hydroxy-9-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undec-5-ene-11-carboxylate |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O11/c1-24-13(22)8-6-2-3-17(23)5-25-14(8)27-15(9(6)17)28-16-12(21)11(20)10(19)7(4-18)26-16/h2-3,6-12,14-16,18-21,23H,4-5H2,1H3/t6?,7-,8+,9?,10-,11+,12-,14+,15-,16+,17+/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@@H]2OC[C@@]3(C=CC1C3[C@@H](O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Primula Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042145