(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one
PubChem CID: 10433461
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| Compound Synonyms | CHEMBL479294 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFTQIVMILQKDQN-JDMGRSRBSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.329 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.174 |
| Compound Name | (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.208849600000001 |
| Inchi | InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14?,22-/m0/s1 |
| Smiles | CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients