3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 5315333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C37H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVSQYTTXVOHJON-HQJCHOFBSA-N |
| Fcsp3 | 0.1891891891891892 |
| Logs | -5.754 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.863 |
| Compound Name | 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 714.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.07497993846154 |
| Inchi | InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37-/m1/s1 |
| Smiles | C1C(=CC(=O)C2=C1C(=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)C7=CC(=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients