18,19-Dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),5,10,16,18,20-octaen-13-one
PubChem CID: 10092854
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| Compound Synonyms | CHEMBL464655, InChI=1/C23H20O7/c1-23(2)8-7-12-14(30-23)6-5-13-20(24)22-19(29-21(12)13)11-27-17-9-15(25-3)16(26-4)10-18(17)28-22/h5-10H,11H2,1-4H |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18,19-dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),5,10,16,18,20-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKHVKQDEOBZNIX-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -5.176 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.68 |
| Compound Name | 18,19-Dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),5,10,16,18,20-octaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.600383866666668 |
| Inchi | InChI=1S/C23H20O7/c1-23(2)8-7-12-14(30-23)6-5-13-20(24)22-19(29-21(12)13)11-27-17-9-15(25-3)16(26-4)10-18(17)28-22/h5-10H,11H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)OC5=CC(=C(C=C5OC4)OC)OC)C |
| 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 Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients