Dihydroacanthospermal A
PubChem CID: 5358826
Connections displayed (default: 10).
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| Compound Synonyms | Dihydroacanthospermal A, NSC282701, NSC-282701 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10E)-6-(hydroxymethyl)-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUCVLNRNADZCKH-LBJYYVOUSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.445 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.607 |
| Compound Name | Dihydroacanthospermal A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1112062000000007 |
| Inchi | InChI=1S/C23H32O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-10,12,16-19,24,28H,4,7-8,11H2,1-3,5-6H3/b13-10+,15-9- |
| Smiles | C/C/1=C\C2C(C(C(/C(=C\CC1)/CO)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients