Leosibirone B, (rel)-
PubChem CID: 52951193
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| Compound Synonyms | Leosibirone B, (rel)-, CHEBI:68029, Q27136516 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVQVPUNXXBZCSY-ZRHOJFANSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.349 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.1 |
| Compound Name | Leosibirone B, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.393443400000001 |
| Inchi | InChI=1S/C22H34O7/c1-12-16(25)17(26)18-19(3,4)14(28-13(2)23)6-7-20(18,5)22(12)9-8-21(29-22)10-15(24)27-11-21/h12,14-16,18,24-25H,6-11H2,1-5H3/t12-,14-,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)C[C@H](OC4)O)(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