Monoterpenyl magnolol
PubChem CID: 44576125
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| Compound Synonyms | monoterpenyl magnolol, CHEMBL490574 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-(2-hydroxy-5-prop-2-enylphenyl)-6-[(6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Is Pains | False |
| Molecular Formula | C28H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIWQHZQTBNPZSG-WTQRLHSKSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Monoterpenyl magnolol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 402.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.172183600000001 |
| Inchi | InChI=1S/C28H34O2/c1-6-8-20-11-13-27(29)24(15-20)26-17-21(9-7-2)16-25(28(26)30)23-14-19(5)10-12-22(23)18(3)4/h6-7,11,13-18,22-23,29-30H,1-2,8-10,12H2,3-5H3/t22-,23?/m1/s1 |
| Smiles | CC1=CC([C@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients