(2S,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R)-8-oxo-[1,3]dioxolo[4,5-h]chromen-2-yl]-2H-pyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 162917604
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R)-8-oxo-[1,3]dioxolo[4,5-h]chromen-2-yl]-2H-pyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDQKXWUGHNARIP-NHKHRBQYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -4.596 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.451 |
| Compound Name | (2S,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R)-8-oxo-[1,3]dioxolo[4,5-h]chromen-2-yl]-2H-pyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.658763692682928 |
| Inchi | InChI=1S/C29H20O12/c1-34-18-11-15(12-19(35-2)22(18)32)27-29(33,41-17-8-4-14-6-10-21(31)38-24(14)26(17)39-27)28-36-16-7-3-13-5-9-20(30)37-23(13)25(16)40-28/h3-12,27-28,32-33H,1-2H3/t27-,28+,29-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@](OC3=C(O2)C4=C(C=C3)C=CC(=O)O4)([C@@H]5OC6=C(O5)C7=C(C=C6)C=CC(=O)O7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients