Lyclumin A
PubChem CID: 44584330
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| Compound Synonyms | Lyclumin A, methyl (2R,5S,11S,14S)-11-(hydroxymethyl)-2-(((2S)-3-(4-hydroxyphenyl)-2-(((2S)-1-((2S)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)amino)propanoyl)amino)-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo(14.6.1.017,22)tricosa-16(23),17,19,21-tetraene-14-carboxylate, methyl (2R,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate, CHEMBL478537 |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2R,5S,11S,14S)-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C43H53N9O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BARYJIKIMHXXOI-JUEKNEJNSA-N |
| Fcsp3 | 0.4651162790697674 |
| Logs | -3.143 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.422 |
| Compound Name | Lyclumin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 887.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 887.381 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 887.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8372151 |
| Inchi | InChI=1S/C43H53N9O12/c1-22(2)35-40(60)44-19-34(56)46-30(21-53)38(58)48-29(43(63)64-3)18-24-20-52(31-8-5-4-7-26(24)31)36(41(61)49-35)50-37(57)28(17-23-10-12-25(54)13-11-23)47-39(59)32-9-6-16-51(32)42(62)27-14-15-33(55)45-27/h4-5,7-8,10-13,20,22,27-30,32,35-36,53-54H,6,9,14-19,21H2,1-3H3,(H,44,60)(H,45,55)(H,46,56)(H,47,59)(H,48,58)(H,49,61)(H,50,57)/t27-,28-,29-,30-,32-,35-,36+/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients