Scutehenanine A
PubChem CID: 44556879
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| Compound Synonyms | scutehenanine A, ((1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-((E)-2-(5-oxo-2H-furan-3-yl)ethenyl)-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl) pyridine-3-carboxylate, [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate, CHEMBL1078786 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| 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)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWNSVOOPOYYRLS-GLTZHHDWSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.698 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.734 |
| Compound Name | Scutehenanine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 453.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.025162454545455 |
| Inchi | InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/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=CN=CC=C4)O)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