cyclo[Gly-Ile-Tyr-Leu-Pro-Met-Pro-Gly-Met]
PubChem CID: 101773878
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5266349 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12S,15S,18S,24S,30S)-18-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-3,24-bis(2-methylsulfanylethyl)-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C45H69N9O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSOKWXAMNQYLTA-DEAILCOJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.794 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.826 |
| Compound Name | cyclo[Gly-Ile-Tyr-Leu-Pro-Met-Pro-Gly-Met] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 959.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 959.461 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 960.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.193523527272726 |
| Inchi | InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11,16-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,56)(H,49,61)(H,50,62)(H,51,59)(H,52,57)/t27-,30-,31-,32-,33-,34-,35-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCSC)CCSC)CC(C)C)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Clinacanthus Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients