cyclo-(Gly1-Leu-Pro1-Gly2-Phe-Tyr-Pro2)
PubChem CID: 11422735
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cyclo-(Gly1-Leu-Pro1-Gly2-Phe-Tyr-Pro2) |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,9S,15S,18S,24S)-18-benzyl-15-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C38H49N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHUIWONHQASLSE-QKUYTOGTSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 6.0 |
| Compound Name | cyclo-(Gly1-Leu-Pro1-Gly2-Phe-Tyr-Pro2) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 731.364 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 731.364 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 731.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.543023369811321 |
| Inchi | InChI=1S/C38H49N7O8/c1-23(2)18-28-37(52)44-16-6-10-30(44)35(50)39-21-32(47)41-27(19-24-8-4-3-5-9-24)34(49)43-29(20-25-12-14-26(46)15-13-25)38(53)45-17-7-11-31(45)36(51)40-22-33(48)42-28/h3-5,8-9,12-15,23,27-31,46H,6-7,10-11,16-22H2,1-2H3,(H,39,50)(H,40,51)(H,41,47)(H,42,48)(H,43,49)/t27-,28-,29-,30-,31-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N1)CC4=CC=C(C=C4)O)CC5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients