3-O-[[(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate
PubChem CID: 162860279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-O-[[(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | True |
| Molecular Formula | C25H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZGWRHXSMIWBDM-MGGJLQIDSA-N |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3-O-[[(2R,3S,4S,5R,6S)-6-(3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 532.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 532.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4516990105263172 |
| Inchi | InChI=1S/C25H24O13/c1-9-3-11-18(13(27)4-9)22(32)19-12(20(11)30)5-10(26)6-14(19)37-25-24(34)23(33)21(31)15(38-25)8-36-17(29)7-16(28)35-2/h3-6,15,21,23-27,31,33-34H,7-8H2,1-2H3/t15-,21-,23+,24-,25-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)OC)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Eria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients