Graniline
PubChem CID: 21593565
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| Compound Synonyms | Graniline, MEGxp0_001637, CHEMBL1912055, ACon1_000157, HY-N9357, NCGC00180827-01, AC-34159, MS-23733, CS-0159518, G18171, BRD-K96396384-001-01-6 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEIYNPAINVEWGP-PVZBEVCSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.166 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.513 |
| Compound Name | Graniline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0835901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13+,15-/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@@H](C[C@@H]2O)O)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients