Oscillapeptin B
PubChem CID: 10843931
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| Compound Synonyms | oscillapeptin B, ((2R)-3-(((2S)-1-(((2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis((2S)-butan-2-yl)-21-hydroxy-15-(2-(4-hydroxy-3-methylphenyl)ethyl)-5-((4-methoxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl)amino)-2-methoxy-3-oxopropyl) hydrogen sulfate, [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate, CHEBI:226018, [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate |
|---|---|
| Topological Polar Surface Area | 364.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C57H79N7O18S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLQWQLCUSBPPRU-CLQLWTEMSA-N |
| Fcsp3 | 0.543859649122807 |
| Logs | -1.646 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.478 |
| Compound Name | Oscillapeptin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1181.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1181.52 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1182.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.216495327710845 |
| Inchi | InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@@H](C)CC)O)CCC4=CC(=C(C=C4)O)C)NC(=O)[C@H](CCC5=CC=C(C=C5)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients