Granaxylocarpin A
PubChem CID: 44421657
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| Compound Synonyms | GRANAXYLOCARPIN A, ((1R,3R,4R)-6-((R)-acetyloxy-((1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl)methyl)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl) 2-methylbutanoate, ((1R,3R,4R,6R)-6-((R)-acetyloxy-((1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl)methyl)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl) 2-methylbutanoate, [(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate, [(1R,3R,4R,6R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate, CHEMBL389681, 932740-30-2 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C34H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLGITUVANAQCQM-CZXGELTISA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.959 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.317 |
| Compound Name | Granaxylocarpin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.921161582608698 |
| Inchi | InChI=1S/C34H44O12/c1-9-17(2)31(40)46-29-26(27(39)18(3)21(32(29,5)6)14-24(37)42-8)30(44-19(4)35)34(41)22-15-25(38)45-28(20-11-13-43-16-20)33(22,7)12-10-23(34)36/h11,13,15-18,21,26,28-30,41H,9-10,12,14H2,1-8H3/t17?,18-,21-,26?,28+,29-,30-,33-,34+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1C(C(=O)[C@@H]([C@H](C1(C)C)CC(=O)OC)C)[C@H]([C@]2(C(=O)CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all