Artonin L
PubChem CID: 44258662
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| Compound Synonyms | Artonin L, CHEBI:175165, DTXSID101119007, LMPK12111520, 148719-52-2, 5a,6-Dihydro-3,8-dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-bc]xanthen-7-one, 5H,7H-Benzofuro[3,4-bc]xanthen-7-one, 5a,6-dihydro-3,8-dihydroxy-1,10-dimethoxy-5,5-dimethyl-, 8,17-dihydroxy-6,19-dimethoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),4,6,8,16(20),17-heptaen-10-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)ccc6-cocccOC))ccc6c=O)c%10CC%14CO%17)C)C)))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the root bark of Artocarpus heterophyllus (jackfruit). Artonin L is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,17-dihydroxy-6,19-dimethoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),4,6,8,16(20),17-heptaen-10-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H20O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 |
| Inchi Key | LDQNIBPJKBVZEF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 5a,6-Dihydro-3,8-dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-bc]xanthen-7-one, Artonin L, 5a,6-Dihydro-3,8-dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one, 7-Butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetic acid, 5a,6-dihydro-3,8-Dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one, artonin l |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Artonin L |
| Kingdom | Organic compounds |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | True |
| 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/C22H20O7/c1-22(2)11-7-10-19(25)17-12(23)5-9(26-3)6-15(17)28-20(10)18-14(27-4)8-13(24)21(29-22)16(11)18/h5-6,8,11,23-24H,7H2,1-4H3 |
| Smiles | CC1(C2CC3=C(C4=C(C=C(C(=C24)O1)O)OC)OC5=CC(=CC(=C5C3=O)O)OC)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