Adotogirin
PubChem CID: 15694257
Connections displayed (default: 10).
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| Compound Synonyms | Adotogirin, CHEMBL416547, 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULIWXXZCZLMQBU-XNTDXEJSSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.239 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.471 |
| Compound Name | Adotogirin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5310954 |
| Inchi | InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+ |
| Smiles | CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all