Ranunculin
PubChem CID: 441581
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| Compound Synonyms | Ranunculin, 644-69-9, UNII-IBP7446K1O, IBP7446K1O, EINECS 211-421-6, NSC 616960, NSC-616960, (S)-5-((beta-D-Glucopyranosyloxy)methyl)furan-2(5H)-one, C08512, (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one, (5S)-5-[(beta-D-glucopyranosyloxy)methyl]furan-2(5H)-one, ((2S)-5-oxo-2,5-dihydro-2-furanyl)methyl beta-D-glucopyranoside, 2(5H)-FURANONE, 5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-, (5S)-, 2(5H)-FURANONE, 5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-, (S)-, (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2H-furan-5-one, (S)-5-((((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)furan-2(5H)-one, AC1L9BCS, (5S)-5-((beta-D-glucopyranosyloxy)methyl)furan-2(5H)-one, (2S)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2H-furan-5-one, (2S)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)-2H-furan-5-one, (5S)-5-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)-2,5-dihydrofuran-2-one, (5S)-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,5-dihydrofuran-2-one, CHEBI:8778, DTXSID40982977, NS00042208, Q1245911, 2(5H)-FURANONE, 5-((BETA-D-GLUCOPYRANOSYLOXY)METHYL)-, (5S)-, 2(5H)-FURANONE, 5-((BETA-D-GLUCOPYRANOSYLOXY)METHYL)-, (S)-, 211-421-6 |
|---|---|
| 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 | CC1CCC(CCC2CCCCC2)C1 |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@@H]C=CC=O)O5)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(COC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYWXNGXVSZRXNA-NVZSGMJQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.339 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.996 |
| Synonyms | ranunculin |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, O=C1C=CCO1 |
| Compound Name | Ranunculin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 276.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.36190580000000017 |
| Inchi | InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1 |
| Smiles | C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Clematis Orientalis (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ranunculus Arvensis (Plant) Rel Props:Reference:ISBN:9780387706375