Mesuagin
PubChem CID: 5319380
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| Compound Synonyms | Mesuagin, 21721-08-4, CHEMBL198546, 5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin, 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-pyrano[2,3-f]chromen-2-one, mammea A/ADcyclo D, Mammea A/AD cyclo D, XC74W77RWH, CHEBI:166644, DTXSID901117043, BDBM50172753, LMPK12100030, AKOS040763702, 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one, 5-hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2h-pyrano[2,3-h]chromen-2-one, 5-Hydroxy-6-Isobutyryl-8,8-Dimethyl-4-Phenylpyrano[2,3-F]Chromen-2(8H)-One, 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one, 8,8-DIMETHYL-6-(2-METHYLPROPANOYL)-5-OXIDANYL-4-PHENYL-PYRANO(2,3-H)CHROMEN-2-ONE, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 5-hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-, 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8CI, 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI, 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-2-one, NCGC00384858-01!5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | O=coccC=CCOc6ccc%10cc%14)cccccc6))))))))O))C=O)CC)C))))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Neoflavonoids |
| Description | Constituent of seeds of Mammea americana (mamey). Mesuagin is found in fruits and mammee apple. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q72547, n.a. |
| Iupac Name | 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Neoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Prenylated neoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVCPILBFQWTZFW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.39 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 4.057 |
| Synonyms | 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8CI, 5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin, 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI, 5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8ci, 5-Hydroxy-8,8-dimethyl-6-(2-methyl-1-oxopropyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9ci, mesuagin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cO, cOC, coc |
| Compound Name | Mesuagin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.4 |
| 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 | -5.142172862068965 |
| Inchi | InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3 |
| Smiles | CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Prenylated neoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all