Mycenaaurin A
PubChem CID: 54733190
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| Compound Synonyms | MYCENAAURIN A, (2S)-4-[6-[(1E,3E,5E,7E,9E,11E,14R,17E,20R)-20-[(3S)-3-acetamido-3-carboxypropoxy]-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid, (2S)-4-(((2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-(3-((3S)-3-amino-3-carboxypropyl)-4-hydroxy-2-oxo-2H-pyran-6-yl)-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl)oxy)-2-((1-hydroxyethylidene)amino)butanoate, (2S)-4-(6-((1E,3E,5E,7E,9E,11E,14R,17E,20R)-20-((3S)-3-acetamido-3-carboxypropoxy)-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl)-4-hydroxy-2-oxopyran-3-yl)-2-aminobutanoic acid, (2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{3-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-[(1-hydroxyethylidene)amino]butanoate, CHEMBL1214088, CHEBI:199991 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-4-[6-[(1E,3E,5E,7E,9E,11E,14R,17E,20R)-20-[(3S)-3-acetamido-3-carboxypropoxy]-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C36H48N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHHXOQXQYBQILS-RBVSEJCNSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.37 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.201 |
| Compound Name | Mycenaaurin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.331 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -2.7625607999999997 |
| Inchi | InChI=1S/C36H48N2O10/c1-26(47-24-23-32(35(44)45)38-27(2)39)17-13-12-15-19-28(40)18-14-10-8-6-4-3-5-7-9-11-16-20-29-25-33(41)30(36(46)48-29)21-22-31(37)34(42)43/h3-14,16,20,25-26,28,31-32,40-41H,15,17-19,21-24,37H2,1-2H3,(H,38,39)(H,42,43)(H,44,45)/b4-3+,7-5+,8-6+,11-9+,13-12+,14-10+,20-16+/t26-,28+,31+,32+/m1/s1 |
| Smiles | C[C@H](C/C=C/CC[C@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C1=CC(=C(C(=O)O1)CC[C@@H](C(=O)O)N)O)O)OCC[C@@H](C(=O)O)NC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all