Pterosin D 3-O-glucoside
PubChem CID: 21670079
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| Compound Synonyms | Pterosin D 3-O-glucoside, 84299-80-9, (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one, AKOS040762574, FS-9245, (3R)-Pterosin D 3-O--D-glucopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OCCccC)cccc6C))C=O)C[C@@H]5O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(OC2CCCCO2)C2CCCCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O8 |
| Scaffold Graph Node Bond Level | O=C1CC(OC2CCCCO2)c2ccccc21 |
| Inchi Key | WGTDJCXEVHBDAH-UMYDBDEDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10-o-beta-d-glucopyranoside-(r)-pterosin d |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O |
| Compound Name | Pterosin D 3-O-glucoside |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O[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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729