cyclo[Ala-Pro-Gly-Ala-Val-Pro-Ile-Tyr]
PubChem CID: 11585828
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5271577 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,12S,18S,21S,27S)-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-propan-2-yl-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C38H56N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCLUPZYCRSJKQW-BNXWCBMGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.82 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.049 |
| Compound Name | cyclo[Ala-Pro-Gly-Ala-Val-Pro-Ile-Tyr] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.417 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.657487872727274 |
| Inchi | InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)/t21-,22-,23-,26-,27-,28-,30-,31-/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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)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 Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Source_db:cmaup_ingredients