[(1S,4aR,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID: 11972295
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4aR,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C23H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJAISAAYEQAVGA-HIHSLLMFSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(1S,4aR,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 498.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.381239342857144 |
| Inchi | InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14?,15+,16+,17+,18-,19+,21-,22-,23?/m0/s1 |
| Smiles | CC1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients