Scutebarbatine C
PubChem CID: 11527067
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| Compound Synonyms | Scutebarbatine C, CHEBI:66443, (1R*,2S*,3R*,4R*,4aR*,8S*,8aS*)-2-(benzoyloxy)-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate, rel-[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate, (1R*,2S*,3R*,4R*,4aR*,8S*,8aS*)-2-(benzoyloxy)-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-((E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate, Rel-((1R,2S,3R,4R,4ar,8S,8as)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-((e)-2-(5-oxo-2H-furan-3-yl)ethenyl)-1,2,4a,5-tetrahydronaphthalen-1-yl) pyridine-3-carboxylate, Rel-((1R,2S,3R,4R,4ar,8S,8as)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-((e)-2-(5-oxo-2H-furan-3-yl)ethenyl)-1,2,4a,5-tetrahydronaphthalen-1-yl) pyridine-3-carboxylic acid, Rel-[(1R,2S,3R,4R,4ar,8S,8as)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(e)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylic acid, CHEMBL595528, 910099-75-1, Q27135004, [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOXFENMJJYQPJP-VPHYOZAUSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -3.565 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.603 |
| Compound Name | Scutebarbatine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 573.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.379508971428573 |
| Inchi | InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1 |
| Smiles | C[C@@]1(C=CC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C)O |
| Nring | 5.0 |
| 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