ent-abyssinone II
PubChem CID: 7330518
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ent-abyssinone II, CHEMBL1688178 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLTOTZSPOYWSSP-LJQANCHMSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 3.0 |
| Compound Name | ent-abyssinone II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6817312 |
| Inchi | InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients