Elisidepsin
PubChem CID: 9855343
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| Compound Synonyms | Elisidepsin, Elisidepsin [INN], 681272-30-0, UNII-0FWR494EC9, 0FWR494EC9, ISOKAHALALIDE F, ELISIDEPSIN [MI], ELISIDEPSIN [WHO-DD], CHEBI:83152, 13,8-Anhydro(N-((4S)-4-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-aminobut-2-enoyl-L-valine), 1-(N-((4S)-4-METHYL-1-OXOHEXYL)-D-VALINE)KAHALALIDE F, L-VALINE, N-((4S)-4-METHYL-1-OXOHEXYL)-D-VALYL-L-THREONYL-L-VALYL-D-VALYL-D-PROLYL-L-ORNITHYL-D-ALLOISOLEUCYL-D-ALLOTHREONYL-D-ALLOISOLEUCYL-D-VALYL-L-PHENYLALANYL-(2Z)-2-AMINO-2-BUTENOYL-, (13-8)-LACTONE, N-((4S)-4-METHYL-1-OXOHEXYL)-D-VALYL-L-THREONYL-L-VALYL-D-VALYL-D-PROLYL-L-ORNITHYL-D-ALLOISOLEUCYL-D-ALLOTHREONYL-D-ALLOISOLEUCYL-D-VALYL-L-PHENYLALANYL-(2Z)-2-AMINO-2-BUTENONYL-L-VALINE (13->8)-LACTONE, N-[(4S)-4-methylhexanoyl]-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamide, elisidepsina, elisidepsine, elisidepsinum, N-((4S)-4-methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-((3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-((2S)-butan-2-yl)-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl)-D-alloisoleucinamide, Depsipeptide PM02734, SCHEMBL12942464, DTXSID501026290, DA-73064, HY-13621, CS-0007487, Q27156668 |
|---|---|
| Topological Polar Surface Area | 442.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 105.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C75H124N14O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNVCPJPCKSJWDH-UCTDCHLSSA-N |
| Fcsp3 | 0.7066666666666667 |
| Logs | -0.88 |
| Rotatable Bond Count | 33.0 |
| Logd | 2.428 |
| Compound Name | Elisidepsin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1476.93 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1476.93 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 1477.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -14.840059514285713 |
| Inchi | InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1 |
| Smiles | CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)CC3=CC=CC=C3)C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients