Leosibirone A
PubChem CID: 52951192
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| Compound Synonyms | Leosibirone A, CHEBI:68028, Q27136515 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4aS,5R,6S,8S,8aS)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,1,4a,6-tetramethyl-7-oxo-2,3,4,6,8,8a-hexahydronaphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWOAGXCXGZWXLF-VCOBGZKZSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.978 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.316 |
| Compound Name | Leosibirone A |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.852193257142857 |
| Inchi | InChI=1S/C22H32O6/c1-13-17(24)18(25)19-20(3,4)16(28-14(2)23)7-9-21(19,5)22(13,26)10-6-15-8-11-27-12-15/h8,11-13,16,18-19,25-26H,6-7,9-10H2,1-5H3/t13-,16-,18-,19+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CC[C@H](C2(C)C)OC(=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients