Isorheagenine
PubChem CID: 609840
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| Compound Synonyms | Isorheagenine, Isorhoeagenine, Rheadan-8-ol, 16-methyl-2,3:10,11-bis[methylenebis(oxy)]-, (8.beta.)-, ACon1_001400, CHEBI:168501, 1,3-Benzodioxole-4,5-dimethanol, .alpha.4-methoxy-.alpha.5-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, NCGC00180546-03!, BRD-A42749084-001-01-6, 13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15,17,22-hexaen-24-ol, 13-methyl-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)-hexaen-24-ol, 6-Methyl-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]benzazepin-15-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | CNCCccCC7cccccc6CO%10)O)))OCO5))))))))))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Rhoeadine alkaloids |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-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)-hexaen-24-ol |
| Prediction Hob | 1.0 |
| Class | Rhoeadine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO6 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUYAYNRYVXHNOQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.257 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.33 |
| Synonyms | Isorhoeagenine, rheagenine, rhoeagenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(O)OC |
| Compound Name | Isorheagenine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.62450148888889 |
| Inchi | InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Rhoeadine alkaloids |
| Np Classifier Superclass | Tyrosine alkaloids, Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Dubium (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all