Tinnevellin glucoside
PubChem CID: 157631
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| Compound Synonyms | Tinnevellin glucoside, 80358-06-1, 1-[1-hydroxy-8-methoxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone, 1-(1-Hydroxy-8-methoxy-3-methyl-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)naphthalen-2-yl)ethanone, Ethanone, 1-(6-(beta-D-glucopyranosyloxy)-1-hydroxy-8-methoxy-3-methyl-2-naphthalenyl)-, 1-(1-HYDROXY-8-METHOXY-3-METHYL-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}NAPHTHALEN-2-YL)ETHANONE, DTXSID30230272, HY-N4091, AKOS040760736, FS-7765, DA-78485, FT145279, CS-0032094, G64547 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OcccOC))ccc6)cccc6O))C=O)C)))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC3CCCCC3C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[1-hydroxy-8-methoxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O9 |
| Scaffold Graph Node Bond Level | c1ccc2cc(OC3CCCCO3)ccc2c1 |
| Inchi Key | FEZDDTIDMGTSLT-CZNQJBLBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tinnevellin glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Tinnevellin glucoside |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1 |
| Smiles | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042114