Moracin C
PubChem CID: 155248
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| Compound Synonyms | Moracin C, 69120-06-5, 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol, 5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, TGZ4GH2N64, CHEMBL2018876, 1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-, 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, 1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI), 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol, MoracinC, Moracin C?, MORACIN-C, UNII-TGZ4GH2N64, SCHEMBL24075698, DTXSID70219182, CHEBI:174235, GLXC-18407, HY-N3245, UCA12006, BDBM50381284, AKOS032948816, DA-49768, MS-24510, CS-0023708, G76849, 2-(3,5-Dihydroxy-4-prenylphenyl)-6-hydroxybenzofuran, 5-(6-hydroxy-1-benzouran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol, 5-(6-Hydroxy-benzofuran-2-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol, 5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol, 1,3-BENZENEDIOL, 5-(6-HYDROXY-2-BENZOFURANYL)-2-(3-METHYL-2-BUTEN-1-YL)-, 2-(3-METHYLBUT-2-ENYL)-5-(6-OXIDANYL-1-BENZOFURAN-2-YL)BENZENE-1,3-DIOL, 5-(6-HYDROXY-2-BENZOFURANYL)-2-(3-METHYL-2-BUTEN-1-YL)-1,3-BENZENEDIOL, 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | CC=CCccO)cccc6O)))cccco5)cccc6))O)))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin C is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| 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, Q08499, Q07343, O76074, O76083, Q6GI75, n.a., O42713, P00591, P09917, P16050, P18054, P13707 |
| Iupac Name | 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1464, NPT4735, NPT570, NPT792, NPT1119 |
| Xlogp | 4.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H18O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTGHWUWBQNCCOH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.161 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.393 |
| Synonyms | 2-(3,5-Dihydroxy-4-prenylphenyl)-6-hydroxybenzofuran, 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9CI, 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9ci, Moracin N, Moracin C, moracin c |
| Substituent Name | 2-arylbenzofuran flavonoid, 4'-prenylated 2-arybenzofuran, Phenylbenzofuran, 2-phenylbenzofuran, Benzofuran, Resorcinol, Phenol, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, coc |
| Compound Name | Moracin C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| 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 | -5.1042724956521734 |
| Inchi | InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)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 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