Papaverrubine E
PubChem CID: 601058
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| Compound Synonyms | Papaverrubine E, Rheadan, 8-methoxy-2,3:10,11-bis[methylenebis(oxy)]-, (8.beta.)-, Papaverrubin E, 24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo(12.11.0.02,10.04,8.015,23.018,22)pentacosa-2,4(8),9,15(23),16,18(22)-hexaene, 24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene, Rheadan, 8-methoxy-2,3:10,11-bis(methylenebis(oxy))-, (8beta)-, 15-Methoxy-5b,6,7,8,13b,15-hexahydro[1,3]dioxolo[4,5-H][1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepine # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COCOCcccOCOc5cc9CCNC%14cc%18cOCOc5cc9 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO6 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXNNKVDBGXCFHP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -2.984 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.425 |
| Synonyms | papaverrubin e, papaverrubine e, papaverrubines e |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cC(OC)OC |
| Compound Name | Papaverrubine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.60260148888889 |
| Inchi | InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3 |
| Smiles | COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC6=C(C=C5CCN4)OCO6 |
| 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 Meconopsis Aculeata (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Argemone (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Dubium (Plant) Rel Props:Reference:ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Papaver Hybridum (Plant) Rel Props:Reference:ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all