(1S,2R,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
PubChem CID: 101945535
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C42H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAFPJINRIKXWOZ-MPVUULSWSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.359 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.585 |
| Compound Name | (1S,2R,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 698.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.194396492307696 |
| Inchi | InChI=1S/C42H34O10/c43-24-7-1-20(2-8-24)35-37-31(16-29(48)18-33(37)50)40(41(51)21-3-9-25(44)10-4-21)39(35)32-17-30(49)19-34-38(32)36(23-13-27(46)15-28(47)14-23)42(52-34)22-5-11-26(45)12-6-22/h1-19,35-36,39-51H/t35-,36+,39+,40+,41+,42-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3)O)O)[C@@H](C4=CC=C(C=C4)O)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients