Cannithrene 2
PubChem CID: 86021565
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| Compound Synonyms | Cannithrene 2, 83016-16-4, Cannithrene 2, 9,10-Dihydro-2,6-dimethoxy-4,5-phenanthrenediol, 4,5-Dihydroxy-2,6-dimethoxy-9,10-dihydrophenanthrene, Cannithrene 2 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Cannithrene 2 is a member of the class of compounds known as hydrophenanthrenes. Hydrophenanthrenes are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Cannithrene 2 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cannithrene 2 can be found in black crowberry, which makes cannithrene 2 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethoxy-9,10-dihydrophenanthrene-4,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOPGVVOTXYNMIS-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.605 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.232 |
| Synonyms | 4,5-Dihydroxy-3,7-dimethoxy-9,10-dihydrophenanthrene, 9,10-Dihydro-2,6-dimethoxy-4,5-phenanthrenediol, 9CI, 9,10-Dihydro-4,5-dihydroxy-2,6-dimethoxyphenanthrene, Cannithrene 2 |
| Compound Name | Cannithrene 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.77436 |
| Inchi | InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-13(20-2)16(18)15(9)14(10)12(17)8-11/h5-8,17-18H,3-4H2,1-2H3 |
| Smiles | COC1=C(C2=C(CCC3=C2C(=CC(=C3)OC)O)C=C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients