MajusaninC
PubChem CID: 72705255
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| Compound Synonyms | 1459730-95-0, MajusaninC, Majusanin C, CHEMBL2431472 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DNAMQWAMMWRLBC-DFQSSKMNSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | MajusaninC |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.847477678260869 |
| Inchi | InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)CO |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O3 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients