(8S)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-8-(4-hydroxyphenyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 145953439
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| Compound Synonyms | CHEMBL4168536, BDBM50278922 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-8-(4-hydroxyphenyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZVYEOTUERJRTL-UBDBMELISA-N |
| Fcsp3 | 0.48 |
| Logs | -4.048 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.105 |
| Compound Name | (8S)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-8-(4-hydroxyphenyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.187607412903227 |
| Inchi | InChI=1S/C25H30O6/c1-24(2,29)10-4-11-25(3)12-9-17-20(31-25)14-21-22(23(17)28)18(27)13-19(30-21)15-5-7-16(26)8-6-15/h5-8,14,19,26,28-29H,4,9-13H2,1-3H3/t19-,25?/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)CCCC(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients