5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 24211973
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTATXGUCZHCSNG-TYSPDFDMSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.819 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.071 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.460641161904765 |
| Inchi | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20+,21+,22?,23?,26+,27-/m0/s1 |
| Smiles | CC1[C@@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients