(2R,3R)-3-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
PubChem CID: 10319154
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| Compound Synonyms | Kanzonol Z, CHEMBL4075014, CHEBI:175253, (2R,3R)-3-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOXLCTZITMJUKD-XZOQPEGZSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.805 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.462 |
| Compound Name | (2R,3R)-3-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5136636 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-6-15-13-16(7-9-19(15)26)23-22(28)21(27)18-8-10-20-17(24(18)29-23)11-12-25(3,4)30-20/h5,7-13,22-23,26,28H,6H2,1-4H3/t22-,23+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients