Platyphyllonol-5-Xylopyranoside
PubChem CID: 46230810
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| Compound Synonyms | platyphyllonol-5-xylopyranoside, (5S)-7-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one, (5S)-7-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one, CHEMBL596919 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S)-7-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FITQTWOHVZNKOP-QOXFPCGXSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.428 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.34 |
| Compound Name | Platyphyllonol-5-Xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0006752000000008 |
| Inchi | InChI=1S/C24H30O8/c25-17-8-4-15(5-9-17)6-10-19(27)13-20(11-7-16-2-1-3-18(26)12-16)32-24-23(30)22(29)21(28)14-31-24/h1-5,8-9,12,20-26,28-30H,6-7,10-11,13-14H2/t20-,21+,22-,23+,24-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=CC=C2)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all