ferruginene B, (rel)-
PubChem CID: 52951887
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| Compound Synonyms | ferruginene B, (rel)-, CHEBI:67892, Ferruginene B, CHEMBL1775032, Q27136367 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| 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-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOCFYPAYCMVCQS-QOACGZPJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.667 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.034 |
| Compound Name | ferruginene B, (rel)- |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.268832830769231 |
| Inchi | InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/b9-6+/t15-,18+,20-,22-/m0/s1 |
| Smiles | CC1=CC(=C2[C@H]3[C@@H](CC[C@]([C@H]3OC2=C1)(C)O)C(=C)C/C=C/C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all