2-[3,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methylchromen-4-one
PubChem CID: 162915889
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZSNFAOJOKIBCB-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -1.885 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.718 |
| Compound Name | 2-[3,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.111305518518518 |
| Inchi | InChI=1S/C21H20O6/c1-10(2)4-5-12-6-13(7-16(24)20(12)26)21-11(3)19(25)18-15(23)8-14(22)9-17(18)27-21/h4,6-9,22-24,26H,5H2,1-3H3 |
| Smiles | CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)CC=C(C)C |
| Nring | 1.0 |
| 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