(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID: 101915838
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| Compound Synonyms | CHEMBL3600407 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C34H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQIMBMVBFTYBSK-ALKXEMMNSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.163 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.568 |
| Compound Name | (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.466374255813955 |
| Inchi | InChI=1S/C34H30O9/c1-16(2)3-9-24-33-29(26(40)15-27(42-33)23-10-8-20(36)14-25(23)39)31(41)30-28(18-11-21(37)13-22(38)12-18)32(43-34(24)30)17-4-6-19(35)7-5-17/h3-8,10-14,27-28,32,35-39,41H,9,15H2,1-2H3/t27-,28-,32+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)[C@@H]([C@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients