Murraxocin
PubChem CID: 188750
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| Compound Synonyms | Murraxocin, 88478-44-8, 113349-35-2, 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one, Murpanicin, NSC684435, 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one, 8-(1-Ethoxy-2-hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one, CHEMBL3426682, DTXSID20921046, NDA47844, AKOS032962156, FS-9129, NSC-684435, DA-65707, NS00067900, 8-(1-ethoxy-2-hydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one, 8-(1-Ethoxy-2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one, 8-(1-ETHOXY-2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-7-METHOXYCHROMEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCOCccOC))cccc6oc=O)cc6))))))))))CC=C)C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDLSTIJVZWVVPB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.164 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.325 |
| Synonyms | 7-methoxy-8(1'-ethoxy-2'-hydroxy-3'-methyl-3, -butenyl)coumarin, murraxocin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC, c=O, cOC, coc |
| Compound Name | Murraxocin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.209084036363637 |
| Inchi | InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3 |
| Smiles | CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O |
| 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:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16619334 - 2. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all