(2S,7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 162927109
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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 | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSZKAJDXUNNJKV-BVZFJXPGSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.588 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.6 |
| Compound Name | (2S,7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.902709012903227 |
| Inchi | InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3/t18-,25-/m0/s1 |
| Smiles | CC(=CCC[C@]1(C=CC2=C(C3=C(C=C2O1)OC[C@H](C3=O)C4=C(C=C(C=C4)O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients