Kadangustin B
PubChem CID: 24862636
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| Compound Synonyms | Kadangustin B, ((11S,12R,13S,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-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) acetate, [(11S,12R,13S,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-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] acetate, CHEMBL457477, 1013633-20-9 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(11S,12R,13S,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-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] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RUJHQOHNFCOAFM-VSBNPSRXSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.341 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.169 |
| Compound Name | Kadangustin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7980615090909104 |
| Inchi | InChI=1S/C24H26O9/c1-10-11(2)20(33-12(3)25)14-7-16-22(32-9-30-16)24(28-5)18(14)17-13(19(10)26)6-15-21(23(17)27-4)31-8-29-15/h6-7,10-11,19-20,26H,8-9H2,1-5H3/t10-,11+,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients