(1R,4R,5R,8S,9R,10R)-9-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
PubChem CID: 162903424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4R,5R,8S,9R,10R)-9-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C34H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCXLPQSOXFZGRX-HPZJBWDDSA-N |
| Fcsp3 | 0.2647058823529412 |
| Logs | -4.662 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.903 |
| Compound Name | (1R,4R,5R,8S,9R,10R)-9-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 628.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.283120156521741 |
| Inchi | InChI=1S/C34H28O12/c35-18-5-1-15(2-6-18)29-26(17-9-20(37)11-21(38)10-17)27-23(12-22(39)13-25(27)44-29)28-30(16-3-7-19(36)8-4-16)46-34-31(24(40)14-43-34)45-32(41)33(28,34)42/h1-13,24,26,28-31,35-40,42H,14H2/t24-,26-,28-,29+,30+,31-,33-,34-/m1/s1 |
| Smiles | C1[C@H]([C@@H]2[C@]3(O1)[C@@]([C@@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)(C(=O)O2)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients