Gancaonin I
PubChem CID: 480777
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| Compound Synonyms | Gancaonin I, 126716-36-7, 6XTP69UV3S, 4-(4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl)-benzene-1,3-diol, UNII-6XTP69UV3S, 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol, CHEMBL3808735, CHEBI:69099, DTXSID90155275, 1,3-BENZENEDIOL, 4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-, 1,3-Benzenediol, 4-[4,6-dimethoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]-, 4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-1,3-BENZENEDIOL, 4-(4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl)benzene-1,3-diol, 4-[4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol, 4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol, DTXCID6077766, SCHEMBL22704765, BFA71636, HY-N3921, BDBM50539739, LMPK12160046, AKOS032949097, FS-8828, NCGC00385808-01, DA-73640, Q27137440, 2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran, 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol, 4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI, NCGC00385808-01_C21H22O5_4-[4,6-Dimethoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | COccCC=CC)C))))cOC))ccc6cco5)cccccc6O)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from Glycyrrhiza uralensis (Chinese licorice) and other Glycyrrhiza subspecies Gancaonin I is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKVBYQAVNNRVNN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.564 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.748 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran, 4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI, Gancaonin I, 4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9ci, gancaonin i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC, coc |
| Compound Name | Gancaonin I |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| 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 | -5.378715476923078 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:npass_chem_all