[(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-[(5E)-5-[(2E,7E)-2-methylnona-2,7-dienylidene]-2-oxofuran-3-yl]ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate
PubChem CID: 44437487
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL396677, BDBM50210447, 14-deoxy-11,12-didehydro-3,19-dinicotinate-15-(2,8-dimethanyl-2,7-octanedieneylidene)-andrographolide |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O43451 |
| Iupac Name | [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-[(5E)-5-[(2E,7E)-2-methylnona-2,7-dienylidene]-2-oxofuran-3-yl]ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT497 |
| Xlogp | 8.9 |
| Molecular Formula | C42H48N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGJYTYSOHPJTRK-SSGBKKNDSA-N |
| Fcsp3 | 0.4047619047619047 |
| Logs | -4.033 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.631 |
| Compound Name | [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-[(5E)-5-[(2E,7E)-2-methylnona-2,7-dienylidene]-2-oxofuran-3-yl]ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 676.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -8.903394800000003 |
| Inchi | InChI=1S/C42H48N2O6/c1-6-7-8-9-10-13-29(2)24-34-25-31(39(46)49-34)17-18-35-30(3)16-19-36-41(35,4)21-20-37(50-40(47)33-15-12-23-44-27-33)42(36,5)28-48-38(45)32-14-11-22-43-26-32/h6-7,11-15,17-18,22-27,35-37H,3,8-10,16,19-21,28H2,1-2,4-5H3/b7-6+,18-17+,29-13+,34-24+/t35-,36+,37-,41+,42+/m1/s1 |
| Smiles | C/C=C/CCC/C=C(\C)/C=C/1\C=C(C(=O)O1)/C=C/[C@@H]2C(=C)CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)COC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all