Dioncophyllinol B
PubChem CID: 443775
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| Compound Synonyms | Dioncophyllinol B, C12341, (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol, (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methyl-2-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol, AC1L9F60, CHEBI:31506, Q27114338, 207676-81-1 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNCITNDNYQWFCU-ZNLKAECVSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.744 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.194 |
| Compound Name | Dioncophyllinol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.719984342857143 |
| Inchi | InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients