Selaginellic acid
PubChem CID: 44179506
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| Compound Synonyms | selaginellic acid, (E)-4-((3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo(2,3-b)indol-4-ium-8b-yl)-2-methylbut-2-enoate, (E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoate, CHEMBL559026, 1158820-17-7 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVBZNARPPNBKQX-IDPXHPCFSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Selaginellic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 300.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9222105818181823 |
| Inchi | InChI=1S/C18H24N2O2/c1-13(16(21)22)9-10-18-11-12-19(2)17(18)20(3,4)15-8-6-5-7-14(15)18/h5-9,17H,10-12H2,1-4H3/b13-9+/t17-,18+/m1/s1 |
| Smiles | C/C(=C\C[C@@]12CCN([C@@H]1[N+](C3=CC=CC=C23)(C)C)C)/C(=O)[O-] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients