6,7-dihydroxy-3-methoxy-2-(2-methylbut-3-en-2-yl)-4-[(E)-3-methylbut-1-enyl]xanthen-9-one
PubChem CID: 118722298
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| Compound Synonyms | CHEMBL3357564 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-3-methoxy-2-(2-methylbut-3-en-2-yl)-4-[(E)-3-methylbut-1-enyl]xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C24H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYYKYGKKMWGMJD-CMDGGOBGSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.811 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.839 |
| Compound Name | 6,7-dihydroxy-3-methoxy-2-(2-methylbut-3-en-2-yl)-4-[(E)-3-methylbut-1-enyl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.395336779310346 |
| Inchi | InChI=1S/C24H26O5/c1-7-24(4,5)17-10-16-21(27)15-11-18(25)19(26)12-20(15)29-22(16)14(23(17)28-6)9-8-13(2)3/h7-13,25-26H,1H2,2-6H3/b9-8+ |
| Smiles | CC(C)/C=C/C1=C2C(=CC(=C1OC)C(C)(C)C=C)C(=O)C3=CC(=C(C=C3O2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients