4,5,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
PubChem CID: 44481243
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| Compound Synonyms | 919289-30-8, CHEBI:66320, ULB28930, Q27134865, 4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,14-diol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTAKUZMOQQARQX-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4,5,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.205894857142857 |
| Inchi | InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3 |
| Smiles | CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)O)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients