Tabularin
PubChem CID: 44258537
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| Compound Synonyms | Tabularin, LMPK12111283, 5,7-dihydroxy-6-methoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one, 63591-68-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOC))ccc6ccc=O)cco6)cccc6O))OC)))O))))))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGBYXADIGKYTAA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.129 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.222 |
| Synonyms | tabularin, tabularin(5,7-dihydroxy-6,2',4',5'-tetramethoxyflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Tabularin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6050575185185196 |
| Inchi | InChI=1S/C19H18O8/c1-23-12-8-15(25-3)14(24-2)5-9(12)13-6-10(20)17-16(27-13)7-11(21)19(26-4)18(17)22/h5-8,21-22H,1-4H3 |
| Smiles | COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all