Cycloneomammein
PubChem CID: 90472430
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| Compound Synonyms | Cycloneomammein, Mammea B/BB cyclo F, 30390-04-6, CHEBI:175943, DTXSID501106173, 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxobutyl)-9-propyl-7H-furo[2,3-f][1]benzopyran-7-one, 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxobutyl)-9-propyl-7H-furo[2,3-f][1]benzopyran-7-one, 9CI, 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-propyl-2,3-dihydrouro[2,3-]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CCCC32)C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CCCccc=O)occ6cOCCc5cc9C=O)CCC))C))))O))))CO)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCOC32)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-propyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2c3c(ccc2o1)CCO3 |
| Inchi Key | YVCSPVUIXKMOLW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxobutyl)-9-propyl-7H-furo[2,3-F][1]benzopyran-7-one, 9ci, Mammea b/bb cyclo F, cycloneomammein |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | Cycloneomammein |
| Kingdom | Organic compounds |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-6-8-12-9-15(23)28-21-16(12)20-13(10-14(27-20)22(4,5)26)19(25)17(21)18(24)11(3)7-2/h9,11,14,25-26H,6-8,10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C(C(=C3CC(OC3=C12)C(C)(C)O)O)C(=O)C(C)CC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular furanocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279