(2R)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
PubChem CID: 162944059
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXAFJEIIUGRXPL-RUZDIDTESA-N |
| Fcsp3 | 0.24 |
| Logs | -3.018 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.995 |
| Compound Name | (2R)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.103693683870969 |
| Inchi | InChI=1S/C25H24O6/c1-14(2)4-9-18-23-17(10-11-25(3,13-26)31-23)21(28)20-22(29)19(12-30-24(18)20)15-5-7-16(27)8-6-15/h4-8,10-12,26-28H,9,13H2,1-3H3/t25-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=C[C@](O2)(C)CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients