Prostratol
PubChem CID: 45268825
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| Compound Synonyms | prostratol, (2S)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL561966 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C30H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEALLWJXGZSLMC-NDEPHWFRSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.839 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.71 |
| Compound Name | Prostratol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.516083270588236 |
| Inchi | InChI=1S/C30H36O4/c1-18(2)7-10-21-15-22(12-14-26(21)31)28-17-27(32)25-16-23(11-8-19(3)4)29(33)24(30(25)34-28)13-9-20(5)6/h7-9,12,14-16,28,31,33H,10-11,13,17H2,1-6H3/t28-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all