Schisandrene
PubChem CID: 11613047
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| Compound Synonyms | schisandrene, [(11S,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate, ((11S,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate, CHEMBL479899, 874364-30-4 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(11S,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBNGAFROWJLPCL-MYYSRTQBSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -6.023 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.743 |
| Compound Name | Schisandrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4884178000000015 |
| Inchi | InChI=1S/C29H26O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15,24H,2,10,13-14H2,1,3-4H3/t15-,24+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H](C1=C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients