Pterosin S
PubChem CID: 44201981
Connections displayed (default: 10).
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| Compound Synonyms | pterosin S, 56227-00-0, MLS002473105, CHEMBL1864404, HMS2205M21, SMR001397207 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9UNA4, O75496, P37840 |
| Iupac Name | (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,5-dimethyl-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUTYSCZGARSHDC-SDBXPKJASA-N |
| Fcsp3 | 0.5 |
| Logs | -2.081 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.853 |
| Compound Name | Pterosin S |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5538894666666665 |
| Inchi | InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Lawsoniana (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kydia Calycina (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all