2-(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)-7-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-5-yl]-7-methyl-3-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]chromen-4-one
PubChem CID: 162892362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)-7-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-5-yl]-7-methyl-3-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C44H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGRRBEZTIBVZLE-XLDSACIWSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.434 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.101 |
| Compound Name | 2-(4-hydroxyphenyl)-5-[2-(4-hydroxyphenyl)-7-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-5-yl]-7-methyl-3-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 810.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.464546932203392 |
| Inchi | InChI=1S/C44H42O15/c1-17-12-24(29-26(14-17)57-41(20-4-8-22(46)9-5-20)32(35(29)49)31-28(16-45)59-44(55)40(54)37(31)51)25-13-18(2)15-27-30(25)36(50)33(42(58-27)21-6-10-23(47)11-7-21)43-39(53)38(52)34(48)19(3)56-43/h4-15,19,28,31,34,37-40,43-48,51-55H,16H2,1-3H3/t19-,28+,31-,34-,37-,38+,39+,40+,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(OC3=CC(=CC(=C3C2=O)C4=C5C(=CC(=C4)C)OC(=C(C5=O)[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)C7=CC=C(C=C7)O)C)C8=CC=C(C=C8)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients