cyclo[DL-Glu-DL-Pro-DL-Pro-DL-Val-DL-Tyr-Gly-DL-Pro]
PubChem CID: 5317651
Connections displayed (default: 10).
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| Topological Polar Surface Area | 235.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Description | Constituent of the seeds of Annona glabra (pond apple). Glabrin D is found in alcoholic beverages and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C36H49N7O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUBKEBDFQLHLMX-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.436 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.845 |
| Compound Name | cyclo[DL-Glu-DL-Pro-DL-Pro-DL-Val-DL-Tyr-Gly-DL-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 739.354 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 739.354 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 739.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.204600984905662 |
| Inchi | InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47) |
| Smiles | CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients