Pyranomammea B
PubChem CID: 131752522
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| Compound Synonyms | Pyranomammea B, Mammea B/BB cyclo E, CHEBI:175950, 3,5-dihydroxy-2,2-dimethyl-10-(2-methylbutanoyl)-6-propyl-3,4-dihydropyrano[3,2-g]chromen-8-one, 30390-06-8 |
|---|---|
| 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 | CC1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CCCccc=O)occ6cO)cCCO)COc6c%10C=O)CCC))C))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Mammea americana (mamey). Pyranomammea B is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2CC3CCCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2,2-dimethyl-10-(2-methylbutanoyl)-6-propyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCCC3 |
| Inchi Key | IWAUBOJXTGEZNN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Mammea B/BB cyclo E, Pyranomammea B, Mammea b/bb cyclo e, pyranomammea b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | Pyranomammea B |
| 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(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C3CC(C(OC3=C2C(=O)C(C)CC)(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Linear pyranocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference:ISBN:9788185042084