[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 56668798
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1835961 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDBMIIFMBFCYTK-XTNOXTFZSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.171 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.939 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4587898279069806 |
| Inchi | InChI=1S/C29H32O14/c1-10-16(8-15-18(19(10)31)22(34)14-7-5-4-6-13(14)21(15)33)41-29-27(25(37)23(35)17(42-29)9-39-12(3)30)43-28-26(38)24(36)20(32)11(2)40-28/h4-8,11,17,20,23-29,31-32,35-38H,9H2,1-3H3/t11-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)C)COC(=O)C)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Combretum Yunnanensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gaultheria Yunnanensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Michelia Yunnanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Rubia Manjith (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rubia Oncotricha (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rubia Sikkimensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Sinodielsia Yunnanensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Torreya Yunnanensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Reference: