(2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178781
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| Compound Synonyms | CHEMBL3581346, BDBM50468226 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT31 |
| Xlogp | 6.1 |
| Molecular Formula | C27H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGXFONKKRCFJMJ-NAVGAYGYSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.51 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.817 |
| Compound Name | (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.333761670588236 |
| Inchi | InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-23-25(26(18)31)20(29)14-22(34-23)17-11-21(30)27(33-5)24(12-17)32-4/h7,9,11-13,22,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t22-/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)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