Artonin K
PubChem CID: 15340661
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| Compound Synonyms | Artonin K, CHEBI:175885, DTXSID901119768, LMPK12111521, 148719-61-3, 5a,6-Dihydro-1,3,8-trihydroxy-10-methoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-bc]xanthen-7-one, 5H,7H-Benzofuro[3,4-bc]xanthen-7-one, 5a,6-dihydro-1,3,8-trihydroxy-10-methoxy-5,5-dimethyl-, 8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-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 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)ccc6)oc-ccO)cccc6CCc%10c%14=O))))CO5)C)C)))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the root bark of Artocarpus heterophyllus (jackfruit). Artonin K is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-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 | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1cccc3c1C(CO3)C2 |
| Inchi Key | NMKFZSNRHNHWLX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 5a,6-Dihydro-1,3,8-trihydroxy-10-methoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-bc]xanthen-7-one, 5a,6-Dihydro-1,3,8-trihydroxy-10-methoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one, 28-Homodolicholide, 2a,3a,22R,23R-Tetrahydroxy-b-homo-7-oxa-5a-stigmast-24(28)-en-6-one, 5a,6-dihydro-1,3,8-Trihydroxy-10-methoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one, artonin k |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Artonin K |
| Kingdom | Organic compounds |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| 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/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3 |
| Smiles | CC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)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