Ferruginene A
PubChem CID: 52951886
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| Compound Synonyms | Ferruginene A, ferruginene A, (rel)-, CHEBI:67891, CHEMBL1775031, Q27136366, (5aS,6S,9R,9aR)-9-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5aS,6S,9R,9aR)-9-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEMLNKJUTGWLOB-GKZIPKGRSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.624 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.289 |
| Compound Name | Ferruginene A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.574532830769233 |
| Inchi | InChI=1S/C22H30O4/c1-12(2)16(23)7-6-14(4)15-8-9-22(5,25)21-19(15)20-17(24)10-13(3)11-18(20)26-21/h10-11,15-16,19,21,23-25H,1,4,6-9H2,2-3,5H3/t15-,16?,19+,21-,22-/m0/s1 |
| Smiles | CC1=CC(=C2[C@H]3[C@@H](CC[C@]([C@H]3OC2=C1)(C)O)C(=C)CCC(C(=C)C)O)O |
| Nring | 3.0 |
| 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