Dimethoxy strychnine
PubChem CID: 220520
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| Compound Synonyms | Dimethoxy strychnine, Brucin, Brucina, Brucine alkaloid, 63428-84-2, 2,3-Dimethoxy-strychnine, RCRA waste number P018, Strychnine, 2,3-dimethoxy-, UN 1570, SCHEMBL14029321, DTXSID10859344, 2,3-Dimethoxystrychnidine-10-one, 2,3-Dimethoxystrychnidin-10-one #, BBL028100, NSC123398, STL372866, AKOS025116643, AKOS025247979, NSC-123398, (11S,18S,22S,1R,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1, 18>.0<2,7>.0<8,22>.0<11,21>.0<15,20>]tetracosa-2,4,6,14-tetraen-9-one, SR-01000196320, SR-01000196320-1, 1358802-83-1, 2,3-Dimethoxy-5,6,7a,8,8a,11,12a,12b,12c,13-decahydro-14H-7,9-methano-12-oxa-7,14a-diazacyclohepta[1,2,3-cd]cyclopenta[g]fluoranthen-14-one |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 1.0 |
| Class | Strychnos alkaloids |
| Xlogp | 1.0 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C23H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRKTZKIUPZVBMF-UHFFFAOYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.341 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.788 |
| Compound Name | Dimethoxy strychnine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.9242236482758632 |
| Inchi | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Strychnos alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients