Tryptoquivaline K
PubChem CID: 71604970
Connections displayed (default: 10).
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| Compound Synonyms | Tryptoquivaline K, CHEBI:221805 |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H20N4O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCCSYLWRYYKLSU-OPJGWUQDSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.527 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.725 |
| Compound Name | Tryptoquivaline K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.143 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.57467489411765 |
| Inchi | InChI=1S/C25H20N4O5/c1-14(30)29-22-25(16-7-3-5-9-18(16)28(22)23(33)24(29)10-11-24)12-19(21(32)34-25)27-13-26-17-8-4-2-6-15(17)20(27)31/h2-9,13,19,22H,10-12H2,1H3/t19-,22-,25-/m1/s1 |
| Smiles | CC(=O)N1[C@@H]2[C@@]3(C[C@H](C(=O)O3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C6N2C(=O)C17CC7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients