Arisantetralone D
PubChem CID: 14078176
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| Compound Synonyms | Arisantetralone D, Epischisandrone, 98619-26-2, (2R,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one, ArisantetraloneD, CHEMBL1080598, AKOS040763614, FS-8311 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRKPZVVNEGETTG-FKANQGBASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.71 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.302 |
| Compound Name | Arisantetralone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6725300615384615 |
| Inchi | InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all