Cilinaphthalide A
PubChem CID: 10023637
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| Compound Synonyms | CILINAPHTHALIDE A, CHEMBL491523, SCHEMBL15932091, 238423-03-5 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-(4-hydroxy-3-methoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIILOHJZHOBSKD-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.65 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.896 |
| Compound Name | Cilinaphthalide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.738424862068966 |
| Inchi | InChI=1S/C22H20O7/c1-25-16-7-11(5-6-15(16)23)19-12-8-17(26-2)18(27-3)9-13(12)21(28-4)14-10-29-22(24)20(14)19/h5-9,23H,10H2,1-4H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C3C(=C(C4=CC(=C(C=C42)OC)OC)OC)COC3=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all