(2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 24854121
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| Compound Synonyms | CHEMBL3581355 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMWZSFFOJPSCLZ-VAPFXODJSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.173 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.029 |
| Compound Name | (2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.614182309090911 |
| Inchi | InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-11-19-20(28)14-25-26(27(19)30)21(29)15-23(33-25)18-10-12-22(31-4)24(13-18)32-5/h7,9-10,12-14,23,28,30H,6,8,11,15H2,1-5H3/b17-9+/t23-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)OC)OC)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all