Abiesadine N
PubChem CID: 46230129
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| Compound Synonyms | ABIESADINE N, 1159913-80-0, (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid, CHEMBL603823, AKOS032948189, FS-10185 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBAITYMIZWFOLG-DUXKGJEZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.595 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.459 |
| Compound Name | Abiesadine N |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.345501599999999 |
| Inchi | InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=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