Macrophyllin B
PubChem CID: 45487148
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| Compound Synonyms | Macrophyllin B, CHEMBL585912, BDBM50303144 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P05979, P79208, n.a. |
| Iupac Name | (1S,4S,6R,7R)-4-hydroxy-1-methoxy-7-methyl-3-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NWXSUVZITFIXOL-FXNKJGLGSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.427 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.458 |
| Compound Name | Macrophyllin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4255234285714287 |
| Inchi | InChI=1S/C22H28O6/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(22)24)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-19,23H,1,8H2,2-6H3/t12-,17+,18?,19-,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C2[C@@H](C(=C[C@@]1(C2=O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all