CID 101062384
PubChem CID: 101062384
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFGOIVNQFWJKPR-CDQIMUCNSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.15 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.375 |
| Compound Name | CID 101062384 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5170264000000007 |
| Inchi | InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19?,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@@]13CCC4(O3)COC=C4)C)(C)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Supinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients