(2R,3R)-3-hydroxy-6,6',7,7'-tetramethoxy-3-methylspiro[1-benzofuran-2,1'-3,4-dihydroisoquinoline]-2'-carbaldehyde
PubChem CID: 156021944
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| Compound Synonyms | CHEMBL4649358, BDBM50538068 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-hydroxy-6,6',7,7'-tetramethoxy-3-methylspiro[1-benzofuran-2,1'-3,4-dihydroisoquinoline]-2'-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISIFDIITECFTMI-FGZHOGPDSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.107 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.323 |
| Compound Name | (2R,3R)-3-hydroxy-6,6',7,7'-tetramethoxy-3-methylspiro[1-benzofuran-2,1'-3,4-dihydroisoquinoline]-2'-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 415.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5661404000000005 |
| Inchi | InChI=1S/C22H25NO7/c1-21(25)14-6-7-16(26-2)20(29-5)19(14)30-22(21)15-11-18(28-4)17(27-3)10-13(15)8-9-23(22)12-24/h6-7,10-12,25H,8-9H2,1-5H3/t21-,22-/m1/s1 |
| Smiles | C[C@]1(C2=C(C(=C(C=C2)OC)OC)O[C@]13C4=CC(=C(C=C4CCN3C=O)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients