Lyciumin C
PubChem CID: 44584331
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| Compound Synonyms | Lyciumin C, methyl (2R,5S,8S,11S,14S)-8-benzyl-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,8S,11S,14S)-8-benzyl-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, CHEMBL505660, CHEBI:185740, 150394-23-3 |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R,5S,8S,11S,14S)-8-benzyl-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 | 2.7 |
| Molecular Formula | C50H59N9O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCCOYHQCWLIMRA-HDNCMCGHSA-N |
| Fcsp3 | 0.42 |
| Logs | -3.342 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.483 |
| Compound Name | Lyciumin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 977.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 977.428 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 978.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.56312583943662 |
| Inchi | InChI=1S/C50H59N9O12/c1-27(2)41-47(67)53-34(22-28-10-5-4-6-11-28)43(63)55-37(26-60)45(65)54-36(50(70)71-3)24-30-25-59(38-13-8-7-12-32(30)38)42(48(68)56-41)57-44(64)35(23-29-15-17-31(61)18-16-29)52-46(66)39-14-9-21-58(39)49(69)33-19-20-40(62)51-33/h4-8,10-13,15-18,25,27,33-37,39,41-42,60-61H,9,14,19-24,26H2,1-3H3,(H,51,62)(H,52,66)(H,53,67)(H,54,65)(H,55,63)(H,56,68)(H,57,64)/t33-,34-,35-,36-,37-,39-,41-,42+/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)N[C@H](C(=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)CC7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients