Artonin J
PubChem CID: 44258663
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| Compound Synonyms | Artonin J, 148719-51-1, 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one, 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-enyl)-3,15-dioxapentacyclo(11.6.1.02,11.04,9.016,20)icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one, CHEMBL4165611, CHEBI:169875, DTXSID301318691, LMPK12111522 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccO)c-cocccO)ccc6c=O)c%10CCc%14cc%18O))OC5C)C))))))))))O)))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the root bark of Artocarpus heterophyllus (jackfruit). Artonin J is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 |
| Inchi Key | WQIPFMCXBWXUAV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | artonin j |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Artonin J |
| Kingdom | Organic compounds |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C3C(CC4=C2OC5=CC(=CC(=C5C4=O)O)O)C(OC3=C1O)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xanthones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all