5-[(2R,3R)-4-[(2R,3R)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
PubChem CID: 16201914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-[(2R,3R)-4-[(2R,3R)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C56H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVRLJFWTPJSLED-RIVOIQFKSA-N |
| Fcsp3 | 0.1071428571428571 |
| Logs | -1.825 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.624 |
| Compound Name | 5-[(2R,3R)-4-[(2R,3R)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 906.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.732180941176473 |
| Inchi | InChI=1S/C56H42O12/c57-35-10-2-28(3-11-35)1-4-31-17-42(64)26-47-49(31)50(33-18-38(60)23-39(61)19-33)56(67-47)32-9-16-46-44(22-32)52(55(66-46)30-7-14-37(59)15-8-30)45-25-43(65)27-48-53(45)51(34-20-40(62)24-41(63)21-34)54(68-48)29-5-12-36(58)13-6-29/h1-27,50-52,54-65H/b4-1+/t50-,51-,52+,54+,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients