Moracin G
PubChem CID: 5319890
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| Compound Synonyms | Moracin G, CHEMBL3397394, CHEBI:174944, DTXSID101155009, 73338-86-0, 5-(7,10-Dihydro-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol, 5-(8-methyl-7,10-dihydrouro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol, 5-(7,10-Dihydro-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol, 9CI, 5-{12-methyl-3,10-dioxatricyclo[7.5.0.0^{2,6}]tetradeca-1,4,6,8,12-pentaen-4-yl}benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCC4CCCCCC4C3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | CC=CCccOC7))cccc6occ5)cccO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin G is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCC4OCCCCC4C3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5-(8-methyl-7,10-dihydrofuro[2,3-g][1]benzoxepin-2-yl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | C1=CCc2c(ccc3cc(-c4ccccc4)oc23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRQYZCKJWCQXNM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.709 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.588 |
| Synonyms | 5-(7,10-Dihydro-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol, 9CI, 5-(7,10-Dihydro-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol, 9ci, moracin g |
| Substituent Name | 2-arylbenzofuran flavonoid, 7-prenylated 2-arybenzofuran, Phenylbenzofuran, 2-phenylbenzofuran, Benzoxepine, Benzofuran, Resorcinol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC, coc |
| Compound Name | Moracin G |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| 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 | -4.574873295652175 |
| Inchi | InChI=1S/C19H16O4/c1-11-2-4-16-17(22-10-11)5-3-12-8-18(23-19(12)16)13-6-14(20)9-15(21)7-13/h2-3,5-9,20-21H,4,10H2,1H3 |
| Smiles | CC1=CCC2=C(C=CC3=C2OC(=C3)C4=CC(=CC(=C4)O)O)OC1 |
| Nring | 4.0 |
| 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 Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all