Scutebarbatine K(rel)
PubChem CID: 24814212
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| Compound Synonyms | Scutebarbatine K(rel), CHEMBL3576873, CHEBI:66451, Q27135012, [(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C28H33NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAAJNCSDZGGPSE-GNSXTQCCSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.807 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.777 |
| Compound Name | Scutebarbatine K(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 495.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.501679733333335 |
| Inchi | InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(35-18(2)30)23(27(17,21)4)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C)OC(=O)C4=CN=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all