Scutebarbatine B
PubChem CID: 16081678
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| Compound Synonyms | Scutebarbatine B, 905929-95-5, [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-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, ((1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-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, CHEMBL3933122, HY-N1261, AKOS040760699, FS-9144, DA-57749, CS-0016665, Q43634917 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-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 | 4.7 |
| Molecular Formula | C33H35NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSKVSBUCFQUTSW-IWSWVWQKSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -3.7 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.001 |
| Compound Name | Scutebarbatine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 557.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.959571965853661 |
| Inchi | InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/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)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C |
| 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