Viscidulin B
PubChem CID: 442327
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| Compound Synonyms | Viscidulin B, [(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate, C09587, (1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl acetic acid, (1S,2S,5S,6R,7S,10R,12S,14R)-5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl acetic acid, (3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro(3,2-g)isochromene-2,6-dione, (3aS,4R,4aR,8aR,9aS)-4-hydroxy-3,5-dimethylene-8a-vinyl-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione, 35144-10-6, CHEBI:9999, Q27108551 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,5S,6R,7S,10R)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZIGIXZHIBZWBA-MGCWZZKMSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.363 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.403 |
| Compound Name | Viscidulin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5902196 |
| Inchi | InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3CC4C([C@@H]3[C@H]2OC1=O)(O4)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients