Isopreleosibirone
PubChem CID: 52951191
Connections displayed (default: 10).
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| Compound Synonyms | Isopreleosibirone, CHEBI:68027, Q27136512 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HOIUWXWVVKJHSD-WQPGSDOWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.958 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.257 |
| Compound Name | Isopreleosibirone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.678650400000001 |
| Inchi | InChI=1S/C22H32O6/c1-13-16(24)17(25)18-19(3,4)15(27-14(2)23)6-7-20(18,5)22(13)9-8-21(28-22)10-11-26-12-21/h10-11,13,15-16,18,24H,6-9,12H2,1-5H3/t13-,15-,16-,18+,20+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)COC=C4)(CC[C@H](C2(C)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients