Abiesadine I
PubChem CID: 46230076
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| Compound Synonyms | ABIESADINE I, 1210347-50-4, 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid, 4-(((1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy)-4-oxobutanoic acid, CHEMBL604041, AKOS032948174, FS-10236 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POEUPUDPIRTZJS-WDJPJFJCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.154 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.515 |
| Compound Name | Abiesadine I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.704295648275863 |
| Inchi | InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all