Kotolactone A
PubChem CID: 11620599
Connections displayed (default: 10).
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| Compound Synonyms | Kotolactone A, CHEMBL513371 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.6 |
| Molecular Formula | C33H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOBIKJVESDPFSM-ZSUQRGCCSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -7.358 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.776 |
| Compound Name | Kotolactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 520.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.053201800000004 |
| Inchi | InChI=1S/C33H60O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33(3,37-32(29)34)36-30(35-31)28-26-24-22-20-17-15-13-11-9-7-5-2/h27,30-31H,4-26,28H2,1-3H3/b29-27+/t30-,31+,33-/m1/s1 |
| Smiles | CCCCCCCCCCCCC/C=C/1\[C@H]2[C@](O[C@@H](O2)CCCCCCCCCCCCC)(OC1=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Bejolghota (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Glaucescens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cinnamomum Impressinervium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cinnamomum Japonicum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cinnamomum Macrocarpum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Cinnamomum Malabathrum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cinnamomum Obtusifolium (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Cinnamomum Parthenoxylum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Cinnamomum Porrectum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Cinnamomum Travancoricum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Cinnamomum Wightii (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference: