Scabronine K
PubChem CID: 56676668
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| Compound Synonyms | Scabronine K, (3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde, (3aS,5aR,10aR)-3a-(hydroxymethyl)-1-((2R)-1-hydroxypropan-2-yl)-5a-methyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta(e)indene-8-carbaldehyde, CHEMBL1802070, CHEBI:204690 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | XQEPJFHJUOQRQV-GSJUVLCZSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Scabronine K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.9647280000000003 |
| Inchi | InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3,11,13,16,21,23H,4-10,12H2,1-2H3/t13-,16+,19+,20+/m0/s1 |
| Smiles | C[C@@H](CO)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)CO)C)C=O |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O4 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients