9-Deoxygoniopypyrone
PubChem CID: 126233
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| Compound Synonyms | 9-Deoxygoniopypyrone, 136685-37-5, (1R,5R,7S,8S)-8-HYDROXY-7-PHENYL-2,6-DIOXABICYCLO[3.3.1]NONAN-3-ONE, (1R,3S,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one, D-xylo-Heptanoic acid, 3,7-anhydro-2,4-dideoxy-7-C-phenyl-, delta-lactone, (7S)-, D-Xylo-heptonic acid, 3,7-anhydro-2,4-dideoxy-7-C-phenyl-, delta-lactone, (7S)-, (1R,3S,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo(3.3.1)nonan-7-one, (1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo(3.3.1)nonan-3-one, CHEMBL505003, AKOS032948943, FS-8613 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C1)CC(C1CCCCC1)C2 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | O=CC[C@H]C[C@@H]O6)[C@@H][C@@H]O6)cccccc6)))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CC(CC(C3CCCCC3)O2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(CC(c3ccccc3)O2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPVLUTBGTWEMGV-AAXDQBDMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.308 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.475 |
| Synonyms | 9-deoxygoniopypyrone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC |
| Compound Name | 9-Deoxygoniopypyrone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.023032670588235 |
| Inchi | InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1 |
| Smiles | C1[C@@H]2CC(=O)O[C@H]1[C@@H]([C@@H](O2)C3=CC=CC=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Wightii (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all