3,4,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,9,14-triol
PubChem CID: 5321168
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| Topological Polar Surface Area | 97.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,9,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJFWZSINVRYQFD-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.49 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.951 |
| Compound Name | 3,4,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,9,14-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.519252696551725 |
| Inchi | InChI=1S/C22H28O7/c1-11-7-12-8-14(23)18(26-3)20(28-5)16(12)17-13(10-22(11,2)25)9-15(24)19(27-4)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3 |
| Smiles | CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)O)OC)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients