5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
PubChem CID: 643710
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| Compound Synonyms | cis-Diptoindonesin B, 5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol, Q6556901, 1,3-benzenediol, 5-[(2S,2'S,3S,3'S)-5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)[3,4'-bibenzofuran]-3'-yl]-, InChI=1/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t38-,39+,41+,42+/m0/s, rel-5-{(Z)-2-[(2R,2'R,3R,3'R)-3'-(3,5-dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-5-yl]vinyl}benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C42H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDJSWDYSJPVUJA-STEBZHSFSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -1.794 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.176 |
| Compound Name | 5-[(Z)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.025148741176471 |
| Inchi | InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t38-,39+,41+,42+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C\C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryobalanops Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients