8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-furo(2,3-h)-1-benzopyran-2-one
PubChem CID: 90472431
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| Compound Synonyms | Furomammea G, 30390-14-8, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-furo(2,3-h)-1-benzopyran-2-one, Mammea B/AA cyclo F, CHEBI:175942, DTXSID201106205, 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-propyl-8,9-dihydrouro[2,3-h]chromen-2-one, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-propylfuro[2,3-h]coumarin |
|---|---|
| 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 | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CCCccc=O)occ6cO)cC=O)CCC)C))))cc6CCO5)CO)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-propyl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Inchi Key | KYKWIMFWAYVDJI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-propylfuro[2,3-H]coumarin, Mammea b/aa cyclo F, furomammea g |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-furo(2,3-h)-1-benzopyran-2-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-20-13-10-15(22(4,5)26)27-21(13)18(19(25)17(12)20)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=C12)O)C(=O)CC(C)C)C(C)(C)O |
| 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:ISBN:9788185042084