(4aR)-3,4,4a,5,18,19-Hexahydro-9,21,22,26-tetramethoxy-4-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline
PubChem CID: 5317122
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| Compound Synonyms | 549-08-6, NSC-121392, (4aR)-3,4,4a,5,18,19-Hexahydro-9,21,22,26-tetramethoxy-4-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, (4aR)-3,4,4a,5,18,19-Hexahydro-9,21,22,26-tetramethoxy-4-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, CHEMBL2063775, DTXSID601099199, (4aR)-3,4,4a,5,18,19-Hexahydro-9,21,22,26-tetramethoxy-4-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2a(2),3a(2):17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10OccC=NCCc6ccc%10OC)))OC))))))))CccccOcccC%18)ccc6OC)))))))))cc6)))))))))))))))C |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6,20,21,25-tetramethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKHQJCUUEXSGCM-GDLZYMKVSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3243243243243243 |
| Logs | -6.992 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.917 |
| Synonyms | epistephanine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(C)=NC, cOC, cOc |
| Compound Name | (4aR)-3,4,4a,5,18,19-Hexahydro-9,21,22,26-tetramethoxy-4-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.587924466666667 |
| Inchi | InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)OC)OC)C=C5)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chionographis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lepidium Campestre (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients