Granaxylocarpin B
PubChem CID: 16216542
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | granaxylocarpin B, ((R)-((1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl)-((4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl)methyl) (E)-2-methylbut-2-enoate, [(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate, CHEMBL390119, 932740-31-3 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C32H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBJPDPDKXYNWFV-PQAYMIJJSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.927 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.579 |
| Compound Name | Granaxylocarpin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.823900438095238 |
| Inchi | InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H](C1=CC([C@@H]([C@H](C1=O)C)CC(=O)OC)(C)C)[C@]2(C(=O)CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapa Granatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xylocarpus Mekongensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Reference: