Artonin B
PubChem CID: 11964501
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Artonin B, 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one, 124693-70-5, 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one, 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one, 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one, CHEMBL462877, SCHEMBL21065402, CHEBI:175846 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10oc-ccO)cccc6CCc%10c%14=O))))C=C)C))))O))O)))))))))O)))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). Artonin B is found in fruits. |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2C3CCCCC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1CC2 |
| Inchi Key | IGNKZOMBJGAKHN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Artonin b, artonin b |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Artonin B |
| Kingdom | Organic compounds |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| 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 | False |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Pyranoxanthones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145