Cilinaphthalide B
PubChem CID: 10476659
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| Compound Synonyms | CILINAPHTHALIDE B, 9-(3,4-dimethoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one, 9-(3,4-dimethoxyphenyl)-4,6,7-trimethoxy-3H-benzo(f)(2)benzofuran-1-one, CHEMBL521623, SCHEMBL15920690, 102040-06-2 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3,4-dimethoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C23H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQAJQAMRZKZXNJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Cilinaphthalide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9536830666666685 |
| Inchi | InChI=1S/C23H22O7/c1-25-16-7-6-12(8-17(16)26-2)20-13-9-18(27-3)19(28-4)10-14(13)22(29-5)15-11-30-23(24)21(15)20/h6-10H,11H2,1-5H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC(=C(C=C42)OC)OC)OC)COC3=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients