2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-
PubChem CID: 6452048
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| Compound Synonyms | Psilotin, 4624-52-6, 2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-, DTXSID40196779 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C2CCC(CC3CCCCC3)CC2)C1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=CC=O)O6)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC(C2CCC(OC3CCCCO3)CC2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(c2ccc(OC3CCCCO3)cc2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHQCBCFHSBCPOB-HJIDVSFMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.77 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.16 |
| Synonyms | psilotin |
| Esol Class | Very soluble |
| Functional Groups | CO, O=C1C=CCCO1, cO[C@@H](C)OC |
| Compound Name | 2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 352.3 |
| 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 | -1.7869018000000005 |
| Inchi | InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1 |
| Smiles | C1C=CC(=O)O[C@@H]1C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Ambrosioids (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Arborescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ambrosia Chamissonis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ambrosia Confertiflora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ambrosia Cumanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ambrosia Dumosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ambrosia Grayi (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ambrosia Polystachya (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ambrosia Tenuifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Eriogonum Nudum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all