Orthosporin
PubChem CID: 5281568
Connections displayed (default: 10).
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| Compound Synonyms | Orthosporin, 118063-79-9, 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one, DTXSID40415134, C09958, AC1NQYN4, 6,8-dihydroxy-3-((2S)-2-hydroxypropyl)isochromen-1-one, CHEBI:7795, DTXCID60365985, ZINC06487278, NP-008455, Q27107585, (S)-6,8-Dihydroxy-3-(2-hydroxypropyl)-1H-isochromen-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXDAFMSOQNYLBY-LURJTMIESA-N |
| Fcsp3 | 0.25 |
| Logs | -2.196 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.948 |
| Compound Name | Orthosporin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9921767176470586 |
| Inchi | InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients