Trigonostemine B
PubChem CID: 57345602
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trigonostemine B, (6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido(3,4-b)indol-1-yl)methanone, (6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone, CHEMBL1957109 |
|---|---|
| Topological Polar Surface Area | 80.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H17N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPMVYZFRMATFJA-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -6.421 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.647 |
| Compound Name | Trigonostemine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.017883771428572 |
| Inchi | InChI=1S/C22H17N3O3/c1-27-12-4-6-15-17(11-24-18(15)9-12)22(26)21-20-16(7-8-23-21)14-5-3-13(28-2)10-19(14)25-20/h3-11,24-25H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)C4=CNC5=C4C=CC(=C5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all