T-Ome-byakangelicin
PubChem CID: 15945069
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| Compound Synonyms | (R)-tert-OMe-byakangelicin, T-OME-BYAKANGELICIN, 89560-97-4, t-O-Methyl byakangelicin, MLS000574865, CHEMBL1577345, HY-N9535A, HMS2219G19, SMR000156213, CS-0647747, E80756, 9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxy- |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SCGNAXSXMSFZME-GFCCVEGCSA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | T-Ome-byakangelicin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.2531762000000004 |
| Inchi | InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3/t12-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H20O7 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients