Salfredin B11
PubChem CID: 636462
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Salfredin B11, Salfredin-B11, 165467-63-0, BY58655237, UNII-BY58655237, 6H-Furo(3,4-g)-1-benzopyran-6-one, 2,8-dihydro-5-hydroxy-2,2-dimethyl-, 5-Hydroxy-2,2-dimethyl-2,8-dihydro-6H-furo[3,4-g]chromen-6-one, 2,8-Dihydro-5-hydroxy-2,2-dimethyl-6H-furo(3,4-g)-1-benzopyran-6-one, 5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one, 2,8-Dihydro-5-hydroxy-2,2-dimethyl-6H-furo[3,4-g]-1-benzopyran-6-one, 6H-furo[3,4-g]-1-benzopyran-6-one, 2,8-dihydro-5-hydroxy-2,2-dimethyl-, CHEMBL3609156, SCHEMBL15144873, CHEBI:174191, DTXSID001158979, F70232, 5-hydroxy-2,2-dimethyl-8H-uro[3,4-g]chromen-6-one, 2,8-Dihydro-5-hydroxy-2,2-dimethyl-6H-furo[3,4-g]-1-benzopyran-6-one, 9CI, 9-Hydroxy-6,6-dimethyl-3,6-dihydro-2,5-dioxa-cyclopenta[b]naphthalen-1-one, InChI=1/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of the seeds of Nigella sativa (black cumin). Salfredin B11 is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C13H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYOUEEMPKPNVQW-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.437 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.206 |
| Synonyms | 2,8-Dihydro-5-hydroxy-2,2-dimethyl-6H-furo[3,4-g]-1-benzopyran-6-one, 9CI |
| Substituent Name | 2,2-dimethyl-1-benzopyran, Phthalide, Alkyl aryl ether, Benzenoid, Vinylogous acid, Lactone, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Salfredin B11 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0971334705882354 |
| Inchi | InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3COC(=O)C3=C2O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Glandulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all