3H,7H,8H-Bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, 6,12-dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-
PubChem CID: 10456312
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| Compound Synonyms | Cycloartomunin, 135023-19-7, 3H,7H,8H-Bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, 6,12-dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-, 3H,7H,8H-Bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,12-dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-, CHEBI:178148, DTXSID701105933, LMPK12110916, 11,20-dihydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one, 3H,7H,8H-Bis[1]benzopyrano[4,3-b:6a(2),5a(2)-e]pyran-7-one, 6,12-dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-, 6,12-Dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,12-Dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI |
|---|---|
| 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 | CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOCC=CC)C)))cc-c6cc%10O))))occc6=O))cO)ccc6C=CCO6)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from the root bark of Artocarpus communis (breadfruit). Cycloartomunin is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,20-dihydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H24O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1OC2 |
| Inchi Key | WQSBCGFYYIWXHK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3-(9H-Fluoren-9-yl(hydroxy)methyl)dihydro-2(3H)-furanone, 6,12-Dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 6,12-Dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9CI, 6,12-Dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)-3H,7H,8H-bis[1]benzopyrano[4,3-b:6',5'-e]pyran-7-one, 9ci, cycloartomunin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | 3H,7H,8H-Bis(1)benzopyrano(4,3-b:6',5'-e)pyran-7-one, 6,12-dihydroxy-11-methoxy-3,3-dimethyl-8-(2-methyl-1-propenyl)- |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3 |
| Smiles | CC(=CC1C2=C(C3=CC(=C(C=C3O1)OC)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all