Moracin B
PubChem CID: 5319887
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| Compound Synonyms | Moracin B, 67259-16-9, 2-(3-hydroxy-5-methoxyphenyl)-6-methoxybenzofuran-5-ol, 2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol, CHEMBL3397310, CHEBI:174723, 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol, DTXSID001210294, 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzouran-5-ol |
|---|---|
| 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 | COcccO)ccc6)cccco5)cccc6)O))OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Phytoalexin from diseased Morus alba (mulberry). Moracin B is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| 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 | 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOUSNRMGQRTROZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.151 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.105 |
| Synonyms | 2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol, Moracin B, moracin b |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | Moracin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -3.9741260285714284 |
| Inchi | InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3 |
| Smiles | COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O |
| 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 Artocarpus Chama (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Indica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all