Cyclocommunol
PubChem CID: 10315987
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| Compound Synonyms | Cyclocommunol, 145643-96-5, 3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one, CHEMBL4164003, 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-6-(2-methyl-1-propenyl)-, 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI, 3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one, 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-(1)benzopyrano(4,3-b)benzopyran-7-one, 9ci, SCHEMBL7694675, CHEBI:175506, DTXSID801317731, HY-N3665, VFA64396, BDBM50291297, LMPK12110937, AKOS040761555, FS-7738, DA-62588 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O)))O)))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from the root bark of Artocarpus communi (breadfruit). Cyclocommunol is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499, Q60795 |
| Iupac Name | 3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1464 |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHNPAPHWKVLGHG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -4.068 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.543 |
| Synonyms | 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9CI, 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b]benzopyran-7-one, 9ci, cyclocommunol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Cyclocommunol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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 |
| Esol | -4.726005015384617 |
| Inchi | InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3 |
| Smiles | CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
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