Dehydrorobustol A
PubChem CID: 44419746
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| Compound Synonyms | dehydrorobustol A, (13E)-2-oxatricyclo(20.2.2.13,7)heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,24,25-triol, (13E)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,24,25-triol, CHEMBL218715, 262353-71-9 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13E)-2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,24,25-triol |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C26H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWPGCSYZHNHGJW-HNQUOIGGSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.608 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.718 |
| Compound Name | Dehydrorobustol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.967134800000001 |
| Inchi | InChI=1S/C26H34O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h1,3,15-19,27-29H,2,4-14H2/b3-1+ |
| Smiles | C1CCC/C=C/CCCCCC2=CC(=CC(=C2)OC3=C(C=C(CCC1)C=C3O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients