Bastadin 13
PubChem CID: 23426999
Connections displayed (default: 10).
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| Compound Synonyms | Bastadin 13, CHEMBL445712 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12E,25E)-16,21,32,36-tetrabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C34H28Br4N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNGIESBQQZJDTL-RIVOPQIESA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.626 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.963 |
| Compound Name | Bastadin 13 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 939.86 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 935.864 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 940.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.789150799999998 |
| Inchi | InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+ |
| Smiles | C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C/C(=N\O)/C(=O)NCCC4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)C=C3Br)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients