Artonin A
PubChem CID: 14557102
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| Compound Synonyms | artonin A, 124721-15-9, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo(15.6.1.0^(2,15).0^(4,13).0^(6,11).0^(20,24))tetracosa-1(23),2(15),4,6(11),9,12,20(24),21-octaen-14-one, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo(15.6.1.02,15.04,13.06,11.020,24)tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one, CHEMBL516550, SCHEMBL25937907, CHEBI:175845, DTXSID601318626 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10oc-ccO)cccc6CCc%10c%14=O))))CO5)C)C)))))O)))))))))O)))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). Artonin A is found in fruits. |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1cccc3c1C(CO3)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYONWSIQFYQFOS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.782 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.401 |
| Synonyms | artonin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Artonin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | False |
| 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 | False |
| Esol | -6.747490600000003 |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Pyranoxanthones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all