(2S,3S)-sulfated pterosin C
PubChem CID: 54669844
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| Compound Synonyms | (2S,3S)-Sulfated pterosin C, CHEBI:69466, 2-((1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl sulphate, 2-[(1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl sulphate, 2-((1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl sulfuric acid, 2-((1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl sulphuric acid, 2-[(1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl sulfuric acid, 2-[(1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl sulphuric acid, CHEMBL1823116, Q27137804 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2S)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H18O6S |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJYKBYFVDNGNQI-ZANVPECISA-N |
| Fcsp3 | 0.5 |
| Logs | -1.01 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.611 |
| Compound Name | (2S,3S)-sulfated pterosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.082 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3979543714285714 |
| Inchi | InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOS(=O)(=O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acrostichum Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthocleista Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gnaphalium Oligandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ixeris Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sideritis Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Wulfenia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all