Asimicin
PubChem CID: 130056
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| Compound Synonyms | Annonin VI, Asimicin, 4-Hydroxy-25-desoxyneorollinicin, 123805-39-0, 129212-94-8, 4-[2,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, Bullatacin, OH-Donr, rolliniastatin, 102989-24-2, 2(5H)-Furanone, 3-(2,13-dihydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-, SCHEMBL217006, CHEMBL503360, AKOS024278523, 3-(2,13-Dihydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-2(5H)-furanone |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Description | Constituent of the bark of Asimina triloba (pawpaw). Trilobacin is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Is Pains | False |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBABCNBNDNGODA-UHFFFAOYSA-N |
| Fcsp3 | 0.918918918918919 |
| Rotatable Bond Count | 25.0 |
| Synonyms | Trilobacin, 3-[2,13-Dihydroxy-13-[octahydro-5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]tridecyl]-5-methyl-2(5H)-furanone, 9CI, Annonareticulin, Annonastatin, Squamocin H, Annonin VI, Bullatacin, Rolliniastatin 2, Squamocin G, 4-Hydroxy-25-desoxyneorollinicin, Rolliniastatin 1 |
| Compound Name | Asimicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.163153600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 |
| Smiles | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all