Alpha-Nimolactone
PubChem CID: 52952436
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alpha-Nimolactone, CHEBI:67313, ((3bR,4R,5aR,9aR,9bR,11aR)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-4,5,5a,9b,10,11-hexahydronaphtho(2,1-e)(1)benzofuran-4-yl) acetate, [(3bR,4R,5aR,9aR,9bR,11aR)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][1]benzofuran-4-yl] acetate, CHEMBL1774415, Q27135769 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3bR,4R,5aR,9aR,9bR,11aR)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][1]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJBUFFHLKFFHRG-BYJJUOQFSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.567 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.321 |
| Compound Name | Alpha-Nimolactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.158025600000002 |
| Inchi | InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22-,23-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@@]4(CC3)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all