Abrectorin
PubChem CID: 44257585
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Abrectorin, 76575-03-6, 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one, GLXC-25598, LMPK12110066 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O)))ccc=O)cco6)cccc6)OC)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEBYYFUMPFKKJB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -2.862 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.458 |
| Synonyms | abrectorin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Abrectorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| 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 | -3.125999208695652 |
| Inchi | InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)19)15-7-11(18)10-6-17(22-2)13(20)8-16(10)23-15/h3-8,19-20H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O |
| Nring | 3.0 |
| 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 Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all