12-O-Acetylphysacoztomatin
PubChem CID: 46873593
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| Compound Synonyms | 12-O-Acetylphysacoztomatin, ((E,2R)-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-5-hydroxy-3-methylpent-3-en-2-yl) acetate, [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate, CHEMBL1172819 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXKXYCZWYIZXHT-VWVWAGKGSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.534 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.909 |
| Compound Name | 12-O-Acetylphysacoztomatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.830467400000001 |
| Inchi | InChI=1S/C22H36O3/c1-15-8-9-20-21(4,5)11-7-12-22(20,6)18(15)14-19(25-17(3)24)16(2)10-13-23/h8,10,18-20,23H,7,9,11-14H2,1-6H3/b16-10+/t18-,19+,20-,22+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1C[C@H](/C(=C/CO)/C)OC(=O)C)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Physalis Edulis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Physalis Micrantha (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all