(2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178783
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| Compound Synonyms | CHEMBL3581348 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFBKHALGBAGBGN-OTBDCBHPSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.668 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.021 |
| Compound Name | (2S)-5,7-dihydroxy-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.19620790909091 |
| Inchi | InChI=1S/C26H32O7/c1-15(6-12-23(30)26(2,3)32-4)5-11-18-19(28)13-22-24(25(18)31)20(29)14-21(33-22)16-7-9-17(27)10-8-16/h5,7-10,13,21,23,27-28,30-31H,6,11-12,14H2,1-4H3/b15-5+/t21-,23?/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/CCC(C(C)(C)OC)O |
| 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