Sagittine A
PubChem CID: 11493191
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| Compound Synonyms | Sagittine A, CHEMBL447656, (1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-1-carboxylic acid, 116965-48-1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVQMSTNGSLMEJX-ZESOOZHZSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.025 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.206 |
| Compound Name | Sagittine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0797396 |
| Inchi | InChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)8-9-16-15(19)7-6-10-20(16,4)17(21)22/h5,9,14-15H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,15-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2([C@H]3CCC[C@](C3=CC[C@H]2C1)(C)C(=O)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagitifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sagittaria Trifolia (Plant) Rel Props:Reference: