1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one
PubChem CID: 122182282
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| Compound Synonyms | CHEMBL3593940 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVCXFWODDIZFKK-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.035 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.399 |
| Compound Name | 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4-dihydrochromen-5-yl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.153306612903227 |
| Inchi | InChI=1S/C25H32O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h6-8,10,15,26,28-30H,4-5,9,11-14H2,1-3H3 |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)O)CCC(=O)C3=C(C=C(C=C3)O)O)CCCC(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients