TR-2 Mycotoxin
PubChem CID: 100721
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| Compound Synonyms | TR-2 Mycotoxin, TR 2 toxin, 51177-07-2, TR 2, TR-2 TOXIN, RTC582PPE3, Tr-2, NSC-353637, (1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione, NSC 353637, UNII-RTC582PPE3, CHEBI:222639, DTXSID901017899, NSC353637, 5H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR-(5a-alpha,6a-alpha,12-beta,14a-alpha))-, 5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR,6S,12S,14aS)-, 5H,2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, [5ar-(5a.alpha.,6.alpha.,12.beta.,14a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C22H27N3O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIWNJAZCHHBADQ-MECALSEWSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.069 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.628 |
| Compound Name | TR-2 Mycotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 429.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.19 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.34317130967742 |
| Inchi | InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1 |
| Smiles | CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients