Cycloaltilisin
PubChem CID: 44258301
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| Compound Synonyms | Cycloaltilisin, CHEBI:176143, DTXSID501102214, LMPK12110935, 152130-62-6, (+)-2,8,10-Trihydroxy-3-methoxy-11-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, (+)-2,8,10-Trihydroxy-3-methoxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 2,8,10-trihydroxy-3-methoxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-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 | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOCC=CC)C)))cc-c6cc%10O))))occc6=O))cO)ccc6CC=CC)C)))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Artocarpus altilis (breadfruit). Cycloaltilisin is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8,10-trihydroxy-3-methoxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Inchi Key | RVJOJRVPGYKMQS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (+)-2,8,10-Trihydroxy-3-methoxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, Cycloaltilisin, cycloaltilisin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Cycloaltilisin |
| Kingdom | Organic compounds |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| 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/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=CC(=C(C=C4OC3C=C(C)C)OC)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:Source_db:fooddb_chem_all