Scutebarbatine L(rel)
PubChem CID: 24809974
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| Compound Synonyms | Scutebarbatine L(rel), CHEMBL3577080, CHEBI:66452, Q27135013, [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-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 | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-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 | 4.3 |
| Molecular Formula | C33H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLQRVRCHRRIMMB-ZDYHSNSLSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.952 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.804 |
| Compound Name | Scutebarbatine L(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 595.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 595.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 595.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.651027613953489 |
| Inchi | InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3/b14-13+/t24-,26?,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)C(C(C)C)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