(3S)-3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-8-(3-methylbut-2-enyl)-2H-chromen-4-one
PubChem CID: 163021056
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-8-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C26H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDFLVDTWELDDFC-AREMUKBSSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.087 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.207 |
| Compound Name | (3S)-3,5,7-trihydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)-8-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.78170950909091 |
| Inchi | InChI=1S/C26H28O7/c1-14(2)6-7-15-18(27)12-19(28)21-23(15)32-13-26(30,24(21)29)17-8-9-20-16(22(17)31-5)10-11-25(3,4)33-20/h6,8-12,27-28,30H,7,13H2,1-5H3/t26-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@](CO2)(C3=C(C4=C(C=C3)OC(C=C4)(C)C)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients