4-[5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID: 5319012
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| Compound Synonyms | SCHEMBL13559389 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYYPXSKKDUYWFW-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 4-[5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.413481012903226 |
| Inchi | InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients