5,7-Dihydroxy-3-[4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 163086531
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 | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C26H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOGFXYPYHWUYGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.743 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.563 |
| Compound Name | 5,7-Dihydroxy-3-[4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.335766483870969 |
| Inchi | InChI=1S/C26H28O5/c1-14(2)6-8-17-11-18(10-16(5)24(17)29)20-13-31-26-19(9-7-15(3)4)21(27)12-22(28)23(26)25(20)30/h6-7,10-13,27-29H,8-9H2,1-5H3 |
| Smiles | CC1=CC(=CC(=C1O)CC=C(C)C)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C |
| 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