(2S,3S,7S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2,7-bis(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID: 101915835
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| Compound Synonyms | CHEMBL3600406 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,7S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2,7-bis(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEYSIPNWFNKKRF-ALKXEMMNSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.015 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.772 |
| Compound Name | (2S,3S,7S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2,7-bis(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 | 566.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.597514342857143 |
| Inchi | InChI=1S/C34H30O8/c1-17(2)3-12-25-33-29(26(39)16-27(41-33)18-4-8-21(35)9-5-18)31(40)30-28(20-13-23(37)15-24(38)14-20)32(42-34(25)30)19-6-10-22(36)11-7-19/h3-11,13-15,27-28,32,35-38,40H,12,16H2,1-2H3/t27-,28-,32+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC=C(C=C4)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