5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 10961589
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSSVMGXVGVASHY-AMWZKJLXSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.302 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.142 |
| Compound Name | 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.835837678787879 |
| Inchi | InChI=1S/C21H20O12/c1-6-10(23)13(26)17(30)21(31-6)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-2-4-8(22)5-3-7/h2-6,10,13,17,21-24,26-30H,1H3/t6-,10-,13+,17+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=C(C(=C3C2=O)O)O)O)O)C4=CC=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients