Sec-O-acetylbyakangelicin
PubChem CID: 44144309
Connections displayed (default: 10).
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| Compound Synonyms | Sec-O-acetylbyakangelicin, sec-O-acetyl-bryakangelicin, MLS002472901, CHEMBL452237, HMS2198O08, SMR001397012 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | LCMMQFCZXXSQDH-CYBMUJFWSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Sec-O-acetylbyakangelicin |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | Q16236, P04637, Q96QE3, O95149, P83916, P17405, Q9NUW8 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] acetate |
| Total Atom Stereocenter Count | 1.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C19H20O8/c1-10(20)26-13(19(2,3)22)9-25-18-16-12(7-8-24-16)15(23-4)11-5-6-14(21)27-17(11)18/h5-8,13,22H,9H2,1-4H3/t13-/m1/s1 |
| Smiles | CC(=O)O[C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C(C)(C)O |
| Xlogp | 2.1 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H20O8 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:npass_chem_all