Homoaerothionin
PubChem CID: 100315
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| Compound Synonyms | homoaerothionin, 0UB53Q9KMI, HOMOEROTHIONIN, NSC-288041, (5S,5'S,10R,10'R)-N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE), 1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, (5S,5'S,10R,10'R)-, 1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, (5S-(5.ALPHA.(5'R*,10'S*),10.BETA.))-, 1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-PENTAMETHYLENEBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, Homoaerothionine, (5S,6R)-7,9-dibromo-N-(5-(((5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carbonyl)amino)pentyl)-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carboxamide, (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, NSC 288041, UNII-0UB53Q9KMI, CHEMBL229679, SCHEMBL14267424, 1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N,N'-1,5-pentanediylbis(7,9-dibromo-10-hydroxy-8-methoxy-, (5S-(5alpha(5'R*,10S*),10beta))-, 1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, (5S-(5ALPHA(5'R*,10'S*),10BETA))- |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H28Br4N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXPNMQCEVMBCIR-KXTAGPOFSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.475 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.425 |
| Compound Name | Homoaerothionin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.86 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.864 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 832.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.051437000000003 |
| Inchi | InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24+,25+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCCNC(=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