9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID: 44559771
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| Compound Synonyms | CHEMBL502183 |
|---|---|
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C36H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTNBRCRYRLAZFO-QHBOCLNLSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -5.046 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.178 |
| Compound Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 776.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3161941272727278 |
| Inchi | InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19-,26+,27-,28-,29+,31+,33+,34-,35+,36-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all