quassidine A
PubChem CID: 46184320
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| Compound Synonyms | quassidine A, CHEMBL1087520, DTXSID601111941, 1207862-36-9, rel-4,8-Dimethoxy-1-[(1R,2R)-2-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)cyclobutyl]-9H-pyrido[3,4-b]indole |
|---|---|
| Topological Polar Surface Area | 85.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4,8-dimethoxy-1-[(1R,2R)-2-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)cyclobutyl]-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C29H26N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQTKEFAXTQTDJF-HZPDHXFCSA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -5.768 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.062 |
| Compound Name | quassidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.155166844444445 |
| Inchi | InChI=1S/C29H26N4O3/c1-34-20-10-6-8-18-24-22(36-3)14-31-27(29(24)33-25(18)20)16-12-11-15(16)26-28-23(21(35-2)13-30-26)17-7-4-5-9-19(17)32-28/h4-10,13-16,32-33H,11-12H2,1-3H3/t15-,16-/m1/s1 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3[C@@H]4CC[C@H]4C5=NC=C(C6=C5NC7=CC=CC=C76)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all