1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one
PubChem CID: 60149145
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZMAMORONKZFIO-PQYCZKCXSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -1.356 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.388 |
| Compound Name | 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.794057628571429 |
| Inchi | InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1 |
| Smiles | C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients