7-[(2S,3R,4S,5S,6R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
PubChem CID: 46875315
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL607716 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C20H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXPBJYHKMRWZNA-JYSIITFYSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.323 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.664 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.16133000000000014 |
| Inchi | InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19?,20-/m1/s1 |
| Smiles | C1[C@@]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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