Patentiflorin A
PubChem CID: 11785812
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| Compound Synonyms | PATENTIFLORIN A, 857050-63-6, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3H-benzo(f)(2)benzofuran-1-one, 6-Deoxyglucose-diphyllin, CHEMBL458904, GLXC-15492 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLWUWPJUIJTHAN-ZWQUELFCSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.849 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.336 |
| Compound Name | Patentiflorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.547441747368423 |
| Inchi | InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Justicia Gendarussa (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salacia Macrosperma (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all