Macarpine
PubChem CID: 440929
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| Compound Synonyms | Macarpine, 23594-80-1, CHEBI:17101, 11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium, [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5,7-dimethoxy-13-methyl-, 11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5,7-dimethoxy-13-methyl-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridinium, C06165, CHEMBL5205934, DTXSID20946395, Q3841952, 5,7-Dimethoxy-13-methyl-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, 6917-73-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccOC))cccc6c[n+]c%10cc%14ccOCOc5c9))))))))))C))))OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H18NO6+ |
| Scaffold Graph Node Bond Level | c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBVRPBAVNZNLKX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -8.302 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.514 |
| Synonyms | macarpine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Macarpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 392.113 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| 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 | -5.365809744827588 |
| Inchi | InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 |
| Smiles | C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3 |
| Nring | 6.0 |
| 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 Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all