Chalcomoracin
PubChem CID: 434768
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| Compound Synonyms | CHALCOMORACIN, 76472-89-4, [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone, SCHEMBL16363524, CHEBI:178143, NSC-356890, (+)-[2-[2,6-Dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanone, [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzouran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone, 2-(6-{[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans, Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)CCC=CCC6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6)O))))))))))))))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H36O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEHVRKPXIDOTRX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2051282051282051 |
| Logs | -2.253 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.327 |
| Synonyms | Chalcomoracin, chalcomoracin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, coc |
| Compound Name | Chalcomoracin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 648.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -8.793239600000001 |
| Inchi | InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3 |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all