Moracin E
PubChem CID: 5319888
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| Compound Synonyms | Moracin E, CHEMBL3397311, CHEBI:174943, DTXSID301178756, 73338-84-8, 5-(6-hydroxy-1-benzouran-2-yl)-2,2-dimethylchromen-7-ol, 5-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-7-ol, 5-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-7-ol, 5-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-7-ol, 9CI |
|---|---|
| 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 | C1CCC2CC(C3CCCC4CCCCC43)CC2C1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | OcccOCC)C)C=Cc6cc%10)cccco5)cccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin E is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC2OC(C3CCCC4OCCCC43)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| 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-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-7-ol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(cccc2-c2cc3ccccc3o2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDSYWTBPYYYLLE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.55 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.928 |
| Synonyms | 5-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-7-ol, 9CI, 5-(6-Hydroxy-2-benzofuranyl)-2,2-dimethyl-2H-1-benzopyran-7-ol, 9ci, moracin e |
| Substituent Name | 2-arylbenzofuran flavonoid, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Benzofuran, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC, coc |
| Compound Name | Moracin E |
| 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 | -4.814273295652175 |
| Inchi | InChI=1S/C19H16O4/c1-19(2)6-5-14-15(8-13(21)10-18(14)23-19)17-7-11-3-4-12(20)9-16(11)22-17/h3-10,20-21H,1-2H3 |
| Smiles | CC1(C=CC2=C(C=C(C=C2O1)O)C3=CC4=C(O3)C=C(C=C4)O)C |
| 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