Tambulin
PubChem CID: 5281700
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| Compound Synonyms | Tambulin, 571-72-2, CHEBI:9395, Herbacetin 7,8,4'-trimethyl ether, 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, DTXSID40415179, 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl) chromen-4-one, 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, CHEMBL478811, SCHEMBL4742083, DTXCID80366030, LMPK12113151, Q27108377 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6))coccOC))cOC))ccc6c=O)c%10O))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | Tambulin, also known as herbacetin 7,8,4'-trimethyl ether, is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, tambulin is considered to be a flavonoid lipid molecule. Tambulin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tambulin can be found in sunflower, which makes tambulin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAPZSMYEZDLAFB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.918 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.615 |
| Synonyms | 3,5-Dihydroxy-4',7,8-trimethoxyflavone, 5-Hydroxy-4',7,8-trimethoxyflavonol, Herbacetin 7,8,4'-trimethyl ether, Tambulin, 3,5-Dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl) chromen-4-one, tambulin, tambulin(3,5-dihydroxy-7,8,4'-trimethoxy-flavone) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Tambulin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 | -3.7971778 |
| Inchi | InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)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 Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all