Artocarpin
PubChem CID: 5458461
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| Compound Synonyms | ARTOCARPIN, 7608-44-8, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one, NSC241010, CHEMBL72617, CHEBI:65439, Artocarpin Lectin, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, Artocaprin, SCHEMBL374230, GLXC-18522, HY-N2902, BDBM50051348, AKOS040760278, FS-9016, NSC-241010, DA-50725, CS-0023492, Q27133884, 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-((E)-3-methyl-but-1-enyl)-3-(3-methyl-but-2-enyl)-chromen-4-one, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-chromen-4-one, 5-hydroxy-7-methoxy-3-(3-methyl-2-butenyl)-6-(3-methyl-1-butenyl)-2-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| 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)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccccccc6O)))O)))))cc=O)c6cc%10/C=C/CC)C)))))O))))CC=CC)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Artocarpus heterophyllus (jackfruit). Artocarpin is found in breadfruit, jackfruit, and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P0DMS8, P28647, n.a. |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT218 |
| Xlogp | 5.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRGDFVQWQJIMEK-RMKNXTFCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.268 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.861 |
| Synonyms | 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 2',4',5-Trihydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)flavone, 5-Hydroxy-7-methoxy-3-(3-methyl-2-butenyl)-6-(3-methyl-1-butenyl)-2-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, Artocarpin lectin, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, artocarpin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, c=O, cO, cOC, coc |
| Compound Name | Artocarpin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.357024800000001 |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ |
| Smiles | CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artocarpus Hirsutus (Plant) Rel Props:Reference:ISBN:9788172362089 - 6. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference:ISBN:9788172363130 - 7. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all