Murralongin
PubChem CID: 179620
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Murralongin, 53011-72-6, 2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal, CHEMBL1098016, DTXSID40201059, 2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal, 7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde, DTXCID90123550, HY-N3234, BDBM50428427, AKOS032948558, FS-9981, Murralongin, >=95% (LC/MS-ELSD), DA-75813, XM163795, CS-0023683, 7-Methoxy--(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=CC=CC)C))ccOC))cccc6oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, Q8N1Q1, P43166, Q16790, O43570, P00918 |
| Iupac Name | 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT947, NPT3101, NPT955, NPT948, NPT949 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBAZKMWQUBDDLZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.676 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.351 |
| Synonyms | 1'-formyl-isobutenyl-(murralongin), murralongin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C=O)=C(C)C, cOC, coc |
| Compound Name | Murralongin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.313166284210526 |
| Inchi | InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 |
| Smiles | CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Micromelum Minutum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Elongata (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all