Mammea B/BA
PubChem CID: 5489487
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mammea B/BA, Mammein, 521-38-0, CHEBI:69988, 4-n-Propyl-5,7-dihydroxy-6-isopentenyl-8-isovalerylcoumarin, CHEMBL1689183, Ferruol B, 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one, DTXSID90200097, BDBM50483559, NSC781049, NSC-781049, Q27138332, 5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-propylcoumarin, 8CI, Coumarin, 5,7-dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-propyl-, 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCccc=O)occ6cO)cCC=CC)C))))cc6C=O)CCC)C)))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q99814 |
| Iupac Name | 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYJWLIYDNZREPC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.26 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.97 |
| Synonyms | 4-N-Propyl-5,7-dihydroxy-6-isopentenyl-8-isovalerylcoumarin, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci, 5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-propylcoumarin, 8ci, Ferruol b, Mammein, mammea b/ba, mammein |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | Mammea B/BA |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.997932274074075 |
| Inchi | InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all