artonin F
PubChem CID: 14680593
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| Compound Synonyms | artonin F, SCHEMBL26679512, CHEBI:175847, DTXSID801102544, LMPK12111518, 129683-94-9, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one, 5a,6-Dihydro-1,3,8-trihydroxy-5,5,11,11-tetramethyl-9-(3-methyl-2-buten-1-yl)-5H,7H,11H-benzofuro[3,4-bc]pyrano[3,2-h]xanthen-7-one |
|---|---|
| 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 | CC1C2CCC3CCCCC3C2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc-ccO)cccc6CC%10)CC)C)O5)))))O)))))o6)))))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Artocarpus communis (breadfruit). Artonin F is found in breadfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one |
| 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(oc3c4c(ccc13)OCC=C4)-c1cccc3c1C(CO3)C2 |
| Inchi Key | GKWNQOINHKVKOT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | artonin f |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | artonin F |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C5=C6C(C4)C(OC6=C(C=C5O)O)(C)C)C=CC(O2)(C)C)C |
| 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 Altilis (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:fooddb_chem_all