Quassidine B
PubChem CID: 46184321
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| Compound Synonyms | quassidine B, 1207862-37-0, 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol, 3-(4,8-dimethoxy-9H-pyrido(3,4-b)indol-1-yl)-1-(9H-pyrido(3,4-b)indol-1-yl)propan-1-ol, CHEMBL1087135, AKOS040736160 |
|---|---|
| Topological Polar Surface Area | 96.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C27H24N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVRVQNNTQSYWRT-UHFFFAOYSA-N |
| Fcsp3 | 0.1851851851851851 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Quassidine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.185 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 452.185 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.455169152941178 |
| Inchi | InChI=1S/C27H24N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,20,30-32H,10-11H2,1-2H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C4=NC=CC5=C4NC6=CC=CC=C56)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients