Juglanin B
PubChem CID: 44155973
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| Compound Synonyms | Juglanin B, (9S)-16-methoxytricyclo[12.3.1.1(2,6)]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol, CHEBI:66127, Q27134648 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | AVDQDLSGSIPLPN-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Juglanin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.7631296 |
| Inchi | InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m0/s1 |
| Smiles | COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC[C@H](CCCC2)O)O |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients