3-[3,4-dihydroxy-2-[(E)-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one
PubChem CID: 102193943
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| Compound Synonyms | CHEMBL3593937 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-2-[(E)-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHLPMSFZJFPKFH-REZTVBANSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.643 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.62 |
| Compound Name | 3-[3,4-dihydroxy-2-[(E)-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.682222400000001 |
| Inchi | InChI=1S/C26H34O6/c1-17(6-5-15-26(2,3)32-4)7-11-20-18(9-14-23(29)25(20)31)8-13-22(28)21-12-10-19(27)16-24(21)30/h7,9-10,12,14,16,27,29-31H,5-6,8,11,13,15H2,1-4H3/b17-7+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)O)CCC(=O)C2=C(C=C(C=C2)O)O)/CCCC(C)(C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients