1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
PubChem CID: 124740
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| Compound Synonyms | Onitinoside, 78415-48-2, 1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-, 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one, DTXSID90999752, 6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside |
|---|---|
| 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 | CC1CCC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OCCccC)cO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))ccc6C))C=O)CC5)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O8 |
| Scaffold Graph Node Bond Level | O=C1CCc2c(OC3CCCCO3)cccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLZGEWQFWIBQEP-RGCXKDKSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.823 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.459 |
| Synonyms | onitinoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO[C@@H](C)OC |
| Compound Name | 1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.674174048275862 |
| Inchi | InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1 |
| Smiles | CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO |
| Nring | 3.0 |
| 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 Erysimum Siliculosum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Onychium Contiguum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Onychium Japonicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Onychium Lucidum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Onychium Siliculosum (Plant) Rel Props:Source_db:npass_chem_all