3-[4-(5,7-Dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 13914153
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C36H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTYQTVPZTBVCSU-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.216 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.452 |
| Compound Name | 3-[4-(5,7-Dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 686.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1553564 |
| Inchi | InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC=C(C=C4)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients