(13E)-3-methoxytricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-5,24,25-triol
PubChem CID: 44419739
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| Compound Synonyms | CHEMBL373843 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13E)-3-methoxytricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-5,24,25-triol |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYGGJLPOXFHXPT-HWKANZROSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.427 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.734 |
| Compound Name | (13E)-3-methoxytricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-5,24,25-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.02265381290323 |
| Inchi | InChI=1S/C27H36O4/c1-31-25-19-22(28)18-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-16-23(29)27(26(21)25)24(30)17-20/h3,5,16-19,28-30H,2,4,6-15H2,1H3/b5-3+ |
| Smiles | COC1=CC(=CC2=C1C3=C(C=C(CCCCCCC/C=C/CCCCC2)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