Muramine
PubChem CID: 288122
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| Compound Synonyms | Muramine, Cryptopalmatine, 2292-20-8, EL76JUL1BM, UNII-EL76JUL1BM, NSC 148827, NSC148827, 5,7,8,14-Tetrahydro-3,4,10,11-tetramethoxy-6-methyldibenz[c,g]azecin-13(6H)-one, NSC-148827, 3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one, 3,4,10,11-Tetramethoxy-6-methyl-5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one, Dibenz[c,g]azecin-13(6H)-one, 5,7,8,14-tetrahydro-3,4,10,11-tetramethoxy-6-methyl-, 3,4,10,11-Tetramethoxy-6-methyl-5,7,8,14-tetrahydrodibenzo(c,g)azecin-13(6H)-one, 5,7,8,14-TETRAHYDRO-3,4,10,11-TETRAMETHOXY-6-METHYLDIBENZ(C,G)AZECIN-13(6H)-ONE, DIBENZ(C,G)AZECIN-13(6H)-ONE, 5,7,8,14-TETRAHYDRO-3,4,10,11-TETRAMETHOXY-6-METHYL-, SCHEMBL3271155, CHEMBL1971249, DTXSID00177463, CHEBI:194523, HUIJAZQRYSCNED-UHFFFAOYSA-N, CAA29220, AKOS040735271, NCI60_001022, Dibenz[c, 5,7,8,14-tetrahydro-3,4,10,11-tetramethoxy-6-methyl-, {Dibenz[c,g]azecin-13(6H)-one,} 5,7,8, 14-tetrahydro-3,4,10,11-tetramethoxy-6-methyl-, 3,4,10,11-Tetramethoxy-6-methyl-5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one #, InChI=1/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CCCCC2CCCCC12 |
| Np Classifier Class | Protopine alkaloids |
| Deep Smiles | COcccCCNC)CccCC=O)c%10cc%14OC)))))))cccc6OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Protopine alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC2CNCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H27NO5 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2CNCCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUIJAZQRYSCNED-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.565 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.881 |
| Synonyms | cryptopalmatine, muramine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=O, cOC |
| Compound Name | Muramine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.5 |
| 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 | -4.2044948571428575 |
| Inchi | InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Mupinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all