Cycloartocarpesin
PubChem CID: 15224382
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| Compound Synonyms | Cycloartocarpesin, CHEMBL221908, 23806-61-3, 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI, 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano(3,2-g)chromen-6-one, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one, 9ci, CHEBI:175502, DTXSID201316266, BDBM50193721, LMPK12110915, 2-(2,4-dihydroxy-phenyl)-5-hydroxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[3,2-g]chromen-4(8H)-one |
|---|---|
| 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 | CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6)O))ccc=O)cco6)cccc6O))C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Artocarpus heterophyllus (jackfruit). Cycloartocarpesin is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, O75908 |
| Iupac Name | 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2584 |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXEJWVDCRDILQQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.245 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.885 |
| Synonyms | 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI, 8-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci, cycloartocarpesin |
| Substituent Name | Pyranoflavonoid, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Cycloartocarpesin |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.177905015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=C(C=C(C=C4)O)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all