(+)-Miliusane Xviii
PubChem CID: 44406789
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| Compound Synonyms | (+)-miliusane XVIII, methyl 2-((1R,5S)-5-hydroxy-1-((1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl)-2-oxocyclohex-3-en-1-yl)acetate, methyl 2-[(1R,5S)-5-hydroxy-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]acetate, CHEMBL2448545 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(1R,5S)-5-hydroxy-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRHXPNHCPURRDF-OROLVADBSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.779 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.355 |
| Compound Name | (+)-Miliusane Xviii |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.111453600000001 |
| Inchi | InChI=1S/C19H28O5/c1-13(2)6-5-7-14(3)10-17(22)19(12-18(23)24-4)11-15(20)8-9-16(19)21/h6,8-10,15,17,20,22H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@H]([C@@]1(C[C@@H](C=CC1=O)O)CC(=O)OC)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cryptolepis Sinensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Dolichos Sinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Miliusa Andamanica (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Miliusa Velutina (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference: