Spinacetin
PubChem CID: 5321435
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| Compound Synonyms | Spinacetin, 3153-83-1, Spinacetine, Quercetagetin 3',6-dimethyl ether, UNII-5FBC7BNF1S, 5FBC7BNF1S, 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone, Flavone, 3,4',5,7-tetrahydroxy-3',6-dimethoxy-, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, DTXSID10185433, 4',5,7-trihydroxy-3',6-dimethoxyflavonol, SCHEMBL19461012, DTXCID20107924, CHEBI:175364, DAA15383, HY-N10182, LMPK12112995, AKOS040763638, FS-8294, CS-0370368, Q3493504, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO)ccc6c=O)c%10O))))O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from spinach (Spinacia oleracea). Spinacetin is found in german camomile, green vegetables, and spinach. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWIDINOKCRFVHQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.757 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.006 |
| Synonyms | 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9CI, 4',5,7-Trihydroxy-3',6-dimethoxyflavonol, Quercetagetin 3',6-dimethyl ether, Spinacetin, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9ci, 3’,4’,5,7-tetrahydroxy-3-6-dimethoxyflavone, spinacetin, spinacetin (umbelliferone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Spinacetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4470042000000003 |
| Inchi | InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavonols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361792 - 9. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all