Spirobrassinin
PubChem CID: 188830
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| Compound Synonyms | spirobrassinin, (-)-Spirobrassinin, Spirobrassinine, (S)-(-)-Spirobrassinin, 113866-40-3, DTXSID60904136, (3S)-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one, 5'-(Methylsulphanyl)-3'H-spiro(indole-3,2'-(1,4)thiazole)-2-ol, 5'-(Methylsulphanyl)-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol, (3S)-2'-methylsulfanylspiro(1H-indole-3,5'-4H-1,3-thiazole)-2-one, CHEMBL4539060, DTXCID601332020 |
|---|---|
| Topological Polar Surface Area | 92.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C11H10N2OS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUHQSEOSBHASCH-LLVKDONJSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.551 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.116 |
| Compound Name | Spirobrassinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.023 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9329576 |
| Inchi | InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/t11-/m1/s1 |
| Smiles | CSC1=NC[C@@]2(S1)C3=CC=CC=C3NC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all