Vitetrifolin F
PubChem CID: 11222285
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| Compound Synonyms | VITETRIFOLIN F, ((1S,2R,3S,4R)-1-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl) acetate, [(1S,2R,3S,4R)-1-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate, CHEMBL2436602, 372967-07-2 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,3S,4R)-1-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKQBKQUOQCQQBX-RRLXMNTOSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.298 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.034 |
| Compound Name | Vitetrifolin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9783612 |
| Inchi | InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)19(26-15(3)23)18(24)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18+,19-,21?,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegialitis Rotundifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Androsace Rotundifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Campanula Rotundifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Capparis Rotundifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cayratia Trifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Codonopsis Rotundifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cotoneaster Rotundifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hydrocotyle Rotundifolia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lindernia Rotundifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Litsea Rotundifolia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Mitragyna Rotundifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rotala Rotundifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Sagittaria Trifolia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Schefflera Rotundifolia (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Triumfetta Rotundifolia (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Vitex Glabrata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Vitex Leucoxylon (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Vitex Limonifolia (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Vitex Lucens (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Vitex Paniculata (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Vitex Peduncularis (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Vitex Quinata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Vitis Trifolia (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Walsura Trifolia (Plant) Rel Props:Reference: