(2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 145956166
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| Compound Synonyms | CHEMBL4167477, BDBM50278916 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKCQEGKMRGVTSE-FWAYRLMKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.540392485714287 |
| Inchi | InChI=1S/C27H34O8/c1-15(7-6-10-27(2,3)32)8-9-17-18(28)13-21-24(25(17)30)19(29)14-20(35-21)16-11-22(33-4)26(31)23(12-16)34-5/h8,11-13,20,28,30-32H,6-7,9-10,14H2,1-5H3/b15-8+/t20-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)/CCCC(C)(C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients