Stilstatin 1
PubChem CID: 71459992
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| Compound Synonyms | STILSTATIN 1, 2-methoxy-5-((Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl)benzene-1,3-diol, 2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol, CHEMBL2114966 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBMXQWGUYAAPTN-ARJAWSKDSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.618 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.302 |
| Compound Name | Stilstatin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9644027565217397 |
| Inchi | InChI=1S/C17H16O6/c1-20-14-7-11(8-15-17(14)23-9-22-15)4-3-10-5-12(18)16(21-2)13(19)6-10/h3-8,18-19H,9H2,1-2H3/b4-3- |
| Smiles | COC1=CC(=CC2=C1OCO2)/C=C\C3=CC(=C(C(=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Caffrum (Plant) Rel Props:Source_db:cmaup_ingredients