Artocarpesin
PubChem CID: 399491
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| Compound Synonyms | Artocarpesin, 3162-09-2, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, YLX5QUY8JU, UNII-YLX5QUY8JU, 2',4',5,7-Tetrahydroxy-6-(3-methyl-2-butenyl)flavone, CHEMBL1915458, Flavone, 2',4',5,7-tetrahydroxy-6-(3-methyl-2-butenyl)-, DTXSID30327994, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-, 5,7,2',4'-tetrahydroxy-6-(3-methylbut-3-enyl)flavone, NSC710343, DTXCID70279105, CHEBI:175537, BDBM50358100, LMPK12110892, NSC-710343, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, NCI60_038828, Flavone,4',5,7-tetrahydroxy-6-(3-methyl-2-butenyl)-, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6)cccccc6O)))O)))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P31749 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT728 |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWUVFGZTDLJVCR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.204 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.574 |
| Synonyms | 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, 5,7,2',4'-Tetrahydroxy-6-(3-methylbut-3-enyl)flavone, artocarpesin, artocarpesine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Artocarpesin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| 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 | -4.467904215384616 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated flavones |
| 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:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Cissus Tricuspidata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Maclura Aurantiaca (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Parthenocissus Tricuspidata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference: