(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 10527176
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| Compound Synonyms | CHEMBL480860 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKKGYEOMZNZTOJ-ITWBZBEWSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.648 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.68 |
| Compound Name | (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.309649600000001 |
| Inchi | InChI=1S/C25H30O7/c1-13(2)4-5-15(14(3)12-26)8-18-20(29)10-21(30)24-22(31)11-23(32-25(18)24)17-7-6-16(27)9-19(17)28/h4,6-7,9-10,14-15,23,26-30H,5,8,11-12H2,1-3H3/t14?,15?,23-/m0/s1 |
| Smiles | CC(CO)C(CC=C(C)C)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients