Nemoroside
PubChem CID: 6440776
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| Compound Synonyms | Nemoroside, 85802-37-5, beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-(((2E,6E)-8-hydroxy-2,6-dimethyl-1-oxo-2,6-octadienyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC4CC4C23)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC/C=C/CC/C=C/C=O)O[C@H][C@@H]C=CO[C@H][C@@H]6[C@@][C@H]9O3))CO))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C)))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CC4OC4C32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O12 |
| Scaffold Graph Node Bond Level | C1=CC2CC3OC3C2C(OC2CCCCO2)O1 |
| Inchi Key | IAGZLJOLJLDXTL-NLXSLLBDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | nemoroside |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C(=O)OC, CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C |
| Compound Name | Nemoroside |
| Exact Mass | 528.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 528.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H36O12/c1-12(6-8-26)4-3-5-13(2)22(32)35-20-14-7-9-33-23(16(14)25(11-28)21(20)37-25)36-24-19(31)18(30)17(29)15(10-27)34-24/h5-7,9,14-21,23-24,26-31H,3-4,8,10-11H2,1-2H3/b12-6+,13-5+/t14-,15-,16-,17-,18+,19-,20+,21+,23+,24+,25-/m1/s1 |
| Smiles | C/C(=C\CO)/CC/C=C(\C)/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| 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 Radermachera Sinica (Plant) Rel Props:Reference:ISBN:9788185042145