Albaspidin AA
PubChem CID: 14378646
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| Compound Synonyms | Albaspidin AA, 3570-40-9, albasipidin A-A, 2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, AlbaspidinAA, Albaspidin-AA, 2-ACETYL-6-[(5-ACETYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE, CHEMBL484219, BCP33279, DAA57040, HY-N0199, MFCD20274935, AKOS030573553, FS-9793, DA-60878, PD118408, CS-0008251, NS00094533 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBCJMBQBESJUST-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.74 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.079 |
| Compound Name | Albaspidin AA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.946473000000001 |
| Inchi | InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3 |
| Smiles | CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients