Goniobutenolide A
PubChem CID: 11770317
Connections displayed (default: 10).
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| Compound Synonyms | Goniobutenolide A, CHEMBL3775075, (5E)-5-[(2S,3R)-2,3-Dihydroxy-3-phenylpropylidene]furan-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5E)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDLSRIVPCBODNQ-YRFMYUJQSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -1.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.149 |
| Compound Name | Goniobutenolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.790333470588235 |
| Inchi | InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8+/t11-,13+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H]([C@H](/C=C/2\C=CC(=O)O2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all