Mammeigin
PubChem CID: 5319255
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| Compound Synonyms | Mammeigin, CHEMBL195013, 5-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin, 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one, 5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phenyl-8H-pyrano[2,3-f]chromen-2-one, Mammea A/A cyclo D, 2289-11-4, CHEBI:171865, BDBM50172749, LMPK12100028, NSC781045, NSC-781045, (5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2h,8h-pyrano(2,3-f)chromen-2-one), 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H,8H- pyrano[2,3-f]chromen-2-one, 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-pyrano[2,3-h]chromen-2-one, 5-Hydroxy-6-isovaleryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b,3,4-b']dipyran-2-one, 8CI, 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI |
|---|---|
| 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 | CCCC=O)ccO)cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Description | Constituent of Mammea americana (mamey). Mammeigin 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 | 743.0 |
| 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-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Neoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Prenylated neoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSDJRZADBKXDHP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -4.152 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 4.574 |
| Synonyms | 4-chloro-Quinoline, 4-chloroquinoline, 5-Hydroxy-6-isovaleryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b,3,4-b']dipyran-2-one, 8CI, 5-Hydroxy-6'',6''-dimethyl-6-(3-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin, 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI, Mammea A/A cyclo D, Quinoline, 4-chloro-, Quinoline, 4-chloro- (6CI,7CI,8CI,9CI), (5-Hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H,8H-pyrano(2,3-F)chromen-2-one), 4-Chloroquinoline, 5-Hydroxy-6-isovaleryl-8,8-dimethyl-4-phenyl-2H,8H-benzo[1,2-b,3,4-b']dipyran-2-one, 8ci, 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-phenyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9ci, Mammea a/a cyclo D, Quinoline, 4-chloro- (6ci,7ci,8ci,9ci), mammeigin |
| Substituent Name | Prenylated neoflavonoid, Pyranoneoflavonoid, 4-phenylcoumarin, Angular pyranocoumarin, Pyranocoumarin, Pyranochromene, 2,2-dimethyl-1-benzopyran, Coumarin, Butyrophenone, 1-benzopyran, Benzopyran, Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzoyl, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Lactone, Ketone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(C)=O, cC=CC, cO, cOC, coc |
| Compound Name | Mammeigin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| 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 | -5.288131066666667 |
| Inchi | InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3 |
| Smiles | CC(C)CC(=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 Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178