Scutebarbatine G
PubChem CID: 23583512
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| Compound Synonyms | Scutebarbatine G, CHEBI:66447, [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate, rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-1-yl pyridine-3-carboxylate, ((1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro(2,5,6,9,10,10a-hexahydro-1H-benzo(f)chromene-3,4'-oxolane)-1-yl) pyridine-3-carboxylate, rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro(benzo(f)chromene-3,3'-furan)-1-yl pyridine-3-carboxylate, 960302-86-7, Q27135008 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C26H33NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKZZSXIGMYMOLZ-AYADQQEJSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.176 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.7 |
| Compound Name | Scutebarbatine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 471.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8805982352941184 |
| Inchi | InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients