Nuchensin
PubChem CID: 373260
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| Compound Synonyms | Nuchensin, NSC649411, 5,6,3'-Trihydroxy-7,4'-dimethoxyflavone, CHEMBL77643, SCHEMBL6244246, 5,3'-OH-7,4'-OCH3 flavone, LMPK12111238, 5,6-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one, AKOS040762733, NSC-649411, 5,6,3'-Hydroxy-7,4'-methoxyflavone, 5,6,3'-OH-7,4'-OCH3 flavone, 25782-24-5, NCI60_017215, 5,6-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCKIPZDMMOATHU-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.713 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.218 |
| Compound Name | Nuchensin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3297437333333333 |
| Inchi | InChI=1S/C17H14O7/c1-22-11-4-3-8(5-9(11)18)12-6-10(19)15-13(24-12)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Tridens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mulguraea Tridens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Riccia Fluitans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all