(2R,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one
PubChem CID: 162980107
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C36H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGMMMIQNKISVCQ-XDSPJLLDSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.447 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.566 |
| Compound Name | (2R,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 702.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.025924709803922 |
| Inchi | InChI=1S/C36H30O15/c1-15(2)4-6-19-20(32-33(48-3)31(44)28-23(41)11-17(37)13-26(28)49-32)7-9-25(30(19)43)50-36(47)34(45)29-24(42)12-18(38)14-27(29)51-35(36,46)16-5-8-21(39)22(40)10-16/h4-5,7-14,37-43,46-47H,6H2,1-3H3/t35-,36+/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)O[C@]2(C(=O)C3=C(C=C(C=C3O[C@@]2(C4=CC(=C(C=C4)O)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 Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podophyllum Versipelle (Plant) Rel Props:Source_db:cmaup_ingredients