Ferruginene C
PubChem CID: 52951888
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ferruginene C, CHEBI:67893, 2-((1R,6R)-6-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-3-methylcyclohex-2-en-1-yl)-5-methylbenzene-1,3-diol, 2-[(1R,6R)-6-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-3-methylcyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol, CHEMBL1775033, Q27136368 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(1R,6R)-6-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-3-methylcyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQECQNLKIZLVSL-PAMZHZACSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.438 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.717 |
| Compound Name | Ferruginene C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1091698 |
| Inchi | InChI=1S/C22H30O3/c1-13(2)19(23)9-7-16(5)17-8-6-14(3)10-18(17)22-20(24)11-15(4)12-21(22)25/h10-12,17-19,23-25H,1,5-9H2,2-4H3/t17-,18+,19?/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](CC1)C(=C)CCC(C(=C)C)O)C2=C(C=C(C=C2O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all