Artomunoxanthone
PubChem CID: 15725887
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| Compound Synonyms | Artomunoxanthone, 11,18,21-trihydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo(12.8.0.03,12.04,9.017,22)docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, 11,18,21-trihydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, LMPK12111529, 139906-74-4 |
|---|---|
| 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 | CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccO)c-coccC=CCOc6ccc%10c=O)c%14CCc%18c%22O)))C=C)C)))))))O)))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC3CCCCC3C2OC2C3CCCOC3CCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,18,21-trihydroxy-19-methoxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H24O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1CC2 |
| Inchi Key | JBNMCXJOVKMBOP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | artomunoxanthone |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Artomunoxanthone |
| Exact Mass | 448.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H24O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-7,9-10,13,27-28,30H,1,8H2,2-5H3 |
| Smiles | CC(=C)C1CC2=C(C3=C1C(=C(C=C3O)OC)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145