(1R,13R)-6-acetyl-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
PubChem CID: 10549503
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-6-acetyl-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWTDRWPXOUFZKQ-DENIHFKCSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.232 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.753 |
| Compound Name | (1R,13R)-6-acetyl-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.118743600000001 |
| Inchi | InChI=1S/C22H18O8/c1-10(23)15-6-12-14(29-15)5-4-11-20(12)30-19-9-28-16-8-18(27-3)17(26-2)7-13(16)22(19,25)21(11)24/h4-8,19,25H,9H2,1-3H3/t19-,22-/m1/s1 |
| Smiles | CC(=O)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients