2-methyl-1-[2,4,6-trihydroxy-3-[[(1S,2R,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]methyl]phenyl]propan-1-one
PubChem CID: 132566297
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| Compound Synonyms | CHEMBL3938053 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-methyl-1-[2,4,6-trihydroxy-3-[[(1S,2R,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]methyl]phenyl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHKJKOPXXXOJRB-MTJIALIYSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.271 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.017 |
| Compound Name | 2-methyl-1-[2,4,6-trihydroxy-3-[[(1S,2R,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]methyl]phenyl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7797840307692314 |
| Inchi | InChI=1S/C20H30O6/c1-10(2)17(23)16-15(22)9-14(21)11(18(16)24)8-13-12(19(3,4)25)6-7-20(13,5)26/h9-10,12-13,21-22,24-26H,6-8H2,1-5H3/t12-,13+,20-/m1/s1 |
| Smiles | CC(C)C(=O)C1=C(C=C(C(=C1O)C[C@H]2[C@@H](CC[C@@]2(C)O)C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients