(2R)-4-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
PubChem CID: 102090488
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| 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 | CC1CCC2CCC(CCCC3CCCCC3)CC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCccC)cO)ccc6C))C=O)[C@@H]C5)C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC(CCOC3CCCCO3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-4-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O8 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccc(CCOC3CCCCO3)cc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZNGMDRFTMPTMK-TUEQGGBMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.65 |
| Logs | -2.099 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.733 |
| Synonyms | pteroside m |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O, cO |
| Compound Name | (2R)-4-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| 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 |
| Esol | -2.4981746285714292 |
| Inchi | InChI=1S/C20H28O8/c1-8-6-12-14(15(8)22)9(2)11(10(3)16(12)23)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h8,13,17-21,23-26H,4-7H2,1-3H3/t8-,13-,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C1=O)C(=C(C(=C2O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| 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 Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all