Isosinomenine A
PubChem CID: 5422
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isosinomenine A, O-Methylberbamine, O,O'-Dimethylobamegine, O,O'-Dimethylstepholine, CHEBI:80898, 1-ISOTETRANDRINE, NSC 97338, 55702-01-7, Hanfangchin A, tetramethoxy(dimethyl)[?], (S,S)-(+)-Tetrandrine, NSC-77037, d-Tetrandrine, Phaeanthin, MFCD08689909, O-Methylpanurensine, O,O-Dimethylobamegine, O,O-Dimethylstepholine, SCHEMBL209832, CHEMBL367260, DTXSID60871733, HMS3334I03, HMS3373J08, HMS3656A17, AKOS032948418, NCGC00095287-01, NCGC00095287-02, SY076000, DB-051477, DB-052034, C17060, E80796, 6,6',7,12-Tetramethoxy-2,2'-dimethyl-Berbaman, Q27151396, 6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, (1.beta.)-, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-, (1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, 6,6',7,12-tetramethoxy-2,2'-dimethyl-9',10',11',12',13',14'-hexadehydro-9',10',11',12',13',14'-hexahydroberbaman, 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene |
|---|---|
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene |
| Prediction Hob | 0.0 |
| Target Id | NPT50, NPT45 |
| Xlogp | 6.4 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVTKBKWTSCPRNU-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.145 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 4.119 |
| Synonyms | (+)-Isotetrandrine, 1-Isotetrandrine, 6,6',7,12-Tetramethoxy-2,2'-dimethyl-berbaman, Isosinomenine a, NSC 97338, O,O'-dimethylobamegine, O,O'-dimethylstepholine, O,O-Dimethylobamegine, O,O-Dimethylstepholine, O-Methylberbamine, 6,6',7,12-Tetramethoxy-2,2'-dimethyl-1 beta-berbaman, D-Tetrandrine, Hanjisong, Isotetrandrine dihydrochloride, Tetradrine, Tetrandrine, (1'beta)-isomer, Tetrandrine, Tetrandrine dihydrochloride, (1beta)-isomer |
| Compound Name | Isosinomenine A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 |
| Smiles | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Lignans, neolignans and related compounds |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients