(3S)-5,7-dihydroxy-3-[4-hydroxy-2-methyl-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162923414
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxy-3-[4-hydroxy-2-methyl-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRFGKCDCTGILDM-HXUWFJFHSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.481 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.932 |
| Compound Name | (3S)-5,7-dihydroxy-3-[4-hydroxy-2-methyl-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6874818129032265 |
| Inchi | InChI=1S/C26H30O5/c1-14(2)6-8-18-16(5)17(10-11-21(18)27)20-13-31-23-12-22(28)19(9-7-15(3)4)25(29)24(23)26(20)30/h6-7,10-12,20,27-29H,8-9,13H2,1-5H3/t20-/m1/s1 |
| Smiles | CC1=C(C=CC(=C1CC=C(C)C)O)[C@H]2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients