1,2,4,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71745141
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2409391 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,2,4,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C28H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QASNJCYTCGCWBR-OMIZXETASA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -4.018 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.091 |
| Compound Name | 1,2,4,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.830651345454547 |
| Inchi | InChI=1S/C28H34O16/c1-36-10-5-12-17(21(32)18-25(39-4)14(37-2)7-15(38-3)26(18)42-12)13(6-10)43-28-24(35)22(33)20(31)16(44-28)9-41-27-23(34)19(30)11(29)8-40-27/h5-7,11,16,19-20,22-24,27-31,33-35H,8-9H2,1-4H3/t11-,16-,19+,20-,22+,23-,24-,27+,28-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C(=CC(=C5OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Swertia Bimaculata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Swertia Cincta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Swertia Cordata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Swertia Corymbosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Swertia Decora (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Swertia Decussata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Swertia Densiflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Swertia Dilatata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Swertia Erythrosticta (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Swertia Fasciculata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Swertia Hickinii (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Swertia Lawii (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Swertia Leduci (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Swertia Lloydioides (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Swertia Minor (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Swertia Nervosa (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Swertia Patens (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Swertia Petiolata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Swertia Pubescens (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Swertia Pulchella (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Swertia Randainensis (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Swertia Spaciosa (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Swertia Swertiopsis (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Swertia Swertopsis (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Swertia Thomsonii (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Swertia Tosaensis (Plant) Rel Props:Reference: