Wikstrol A
PubChem CID: 5481857
Connections displayed (default: 10).
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| Compound Synonyms | Wikstrol A, Wikstrol B, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]chromen-4-one, NSC698800, NSC698801, 3-[(3S,2R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]chromen-4-one, AKOS040735657, NSC-698800, NSC-698801 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRCSHETVEHQXLC-RBISFHTESA-N |
| Fcsp3 | 0.1 |
| Logs | -4.795 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.66 |
| Compound Name | Wikstrol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.980475200000001 |
| Inchi | InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-27(38)24-20(35)9-17(33)10-23(24)39-29(26)14-3-7-16(32)8-4-14/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2C3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Wikstroemia Sikokiana (Plant) Rel Props:Source_db:cmaup_ingredients