(2R,3S)-Pterosin C
PubChem CID: 46850077
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| Compound Synonyms | (2R,3S)-Pterosin C, CHEMBL3526266, SCHEMBL13242310, AKOS040734530 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQPCNRKHGFIVLH-RNCFNFMXSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R,3S)-Pterosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.322705470588235 |
| Inchi | InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients