9-hydroxy-6-methoxy-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]oxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID: 16216015
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 9-hydroxy-6-methoxy-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]oxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C24H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCGVUJOAGGZNKK-HEDOZFJWSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.892 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.102 |
| Compound Name | 9-hydroxy-6-methoxy-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]oxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0635756421052647 |
| Inchi | InChI=1S/C24H28O14/c1-33-10-3-8-2-9-5-34-22(32)15(9)18(28)14(8)12(4-10)37-24-21(31)19(29)17(27)13(38-24)7-36-23-20(30)16(26)11(25)6-35-23/h2-4,11,13,16-17,19-21,23-31H,5-7H2,1H3/t11-,13-,16+,17-,19+,20-,21-,23+,24-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)C=C3COC(=O)C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Oligophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Hupeana (Plant) Rel Props:Source_db:cmaup_ingredients