5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
PubChem CID: 10791345
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL88957 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWFJEGQUKUEIRY-ZEQKJWHPSA-N |
| Fcsp3 | 0.1923076923076923 |
| Logs | -4.487 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.711 |
| Compound Name | 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.571324622222224 |
| Inchi | InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)35-19-5-12(3-4-17(19)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)34-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all