Spongosoritin A
PubChem CID: 11522149
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | spongosoritin A, methyl (2Z)-2-(3-ethyl-5-((E)-2-ethylhex-3-enyl)-5-methylfuran-2-ylidene)acetate, methyl (2Z)-2-[3-ethyl-5-[(E)-2-ethylhex-3-enyl]-5-methylfuran-2-ylidene]acetate, methyl (2Z)-2-((5R)-3-ethyl-5-((E,2R)-2-ethylhex-3-enyl)-5-methylfuran-2-ylidene)acetate, methyl (2Z)-2-[(5R)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methylfuran-2-ylidene]acetate, CHEMBL404390 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2Z)-2-[(5R)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methylfuran-2-ylidene]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZOIPHHKXZQWIE-YREDLYEQSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -5.261 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.25 |
| Compound Name | Spongosoritin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8150977999999998 |
| Inchi | InChI=1S/C18H28O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,13-14H,6-8,12H2,1-5H3/b10-9+,16-11-/t14-,18+/m0/s1 |
| Smiles | CC/C=C/[C@H](CC)C[C@@]1(C=C(/C(=C/C(=O)OC)/O1)CC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all