Sagittine G
PubChem CID: 11616743
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| Compound Synonyms | Sagittine G, CHEMBL479284, 878158-02-2 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXGSLCNVYMDELJ-MRLXWHFUSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Sagittine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.096932600000001 |
| Inchi | InChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@@]3([C@@H]2CCC[C@]3(C)C(=O)O)O)C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients