aglacin D
PubChem CID: 10343414
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| Compound Synonyms | aglacin D, CHEMBL491187 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4S,9aS)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-3,3a,4,9a-tetrahydro-1H-benzo[f][2]benzofuran-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDMGAFIGOTWFTR-SPYBWZPUSA-N |
| Fcsp3 | 0.4583333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | aglacin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.213076000000001 |
| Inchi | InChI=1S/C24H28O8/c1-26-16-7-12(8-17(27-2)22(16)29-4)19-14-10-32-11-15(14)21(25)13-9-18(28-3)23(30-5)24(31-6)20(13)19/h7-9,14-15,19H,10-11H2,1-6H3/t14-,15-,19-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3COC[C@H]3C(=O)C4=CC(=C(C(=C24)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients