(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 11796501
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL519440 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWMUITXPRSEDHI-IMMUGOHXSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.698 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.662 |
| Compound Name | (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.007381812903227 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-7-18(16(3)4)12-20-21(28)13-24(30-5)25-22(29)14-23(31-26(20)25)17-8-10-19(27)11-9-17/h6,8-11,13,18,23,27-28H,3,7,12,14H2,1-2,4-5H3/t18?,23-/m0/s1 |
| Smiles | CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C)C)C |
| 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