1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline,2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-,(14aS,26aR)-
PubChem CID: 360849
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| Compound Synonyms | 1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline,2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-,(14aS,26aR)-, NCGC00095194-01, CHEMBL1473842, DTXSID00859398, HMS3370G06, BCP08971, NCGC00095194-02, NCGC00095194-03, NCGC00095194-04, Cepharanthin, (+)-Cepharanthine, O-Methylcepharanoline, Oxyacanthan,12'-dimethoxy-2,2'-dimethyl-6,7- [methylenebis(oxy)]-, (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19.1^{3,10.1^{21,25.0^{4,8.0^{31,35.0^{14,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene, 22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2(1)?,(1)?.1(3),(1)?.1(2)(1),(2)?.0?,?.0(3)(1),(3)?.0(1)?,(3)?]nonatriaconta-1(34),3(39),4(8),9,16,18,21(36),22,24,31(35),32,37-dodecaene, 22,33-Dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2~16,19~.1~3,10~.1~21,25~.0~4,8~.0~14,39~.0~31,35~]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene |
|---|---|
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene |
| Prediction Hob | 0.0 |
| Target Id | NPT50, NPT45, NPT282, NPT109 |
| Xlogp | 6.5 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C37H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVPXVXANRNDGTA-UHFFFAOYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.85 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.895 |
| Compound Name | 1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline,2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-,(14aS,26aR)- |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.9845244666666675 |
| Inchi | InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Lignans, neolignans and related compounds |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Sasakii (Plant) Rel Props:Source_db:cmaup_ingredients