1-[2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one
PubChem CID: 44566656
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| Compound Synonyms | CHEMBL464746 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILCFBPOKGGZIAL-BKNVHQPNSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.478 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.277 |
| Compound Name | 1-[2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2777544000000005 |
| Inchi | InChI=1S/C21H24O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-12(24)6-5-11(16(20)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,17-19,21-25,27-30H,7-8H2/t13?,15-,17-,18+,19-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Source_db:cmaup_ingredients