Scutebata A
PubChem CID: 46183384
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| Compound Synonyms | SCUTEBATA A, 1207181-57-4, [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate, (1R,2S,3R,4S,4AS,8aR)-4-((S)-1-acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-1,2-diyl dibenzoate, ((1R,2S,3R,4S,4aS,8aR)-4-((1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl) benzoate, CHEMBL1077113, HY-N1265, AKOS032948652, DA-77762, CS-0016669 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C36H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXHAGJNJHZQWGU-OZWIMJHESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.079 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.84 |
| Compound Name | Scutebata A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.54992067826087 |
| Inchi | InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)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