Aerothionin
PubChem CID: 10919908
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| Compound Synonyms | AEROTHIONIN, 28714-26-3, (+)-aerothionin, CHEBI:69838, 1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N,N'-1,4-butanediylbis[7,9-dibromo-10-hydroxy-8-methoxy-, (5S,5'S,10R,10'R)-, (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, CHEMBL228076, SCHEMBL8269842, CCG-257557, HY-121349, CS-0081543, Q27138177, (5S,5'S,10R,10'R)-N,N'-(Butane-1,4-diyl)bis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide) |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H26Br4N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJWQSQOWGBUSFC-UWXQAFAOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.48 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.17 |
| Compound Name | Aerothionin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 817.844 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 813.848 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 818.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.803669600000002 |
| Inchi | InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all