Kadangustin E
PubChem CID: 24862694
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| Compound Synonyms | Kadangustin E, ((8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate, [(8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate, CHEMBL435985, 1013633-23-2 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGVQUOCWHUQALV-AOASNDSOSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.661 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.405 |
| Compound Name | Kadangustin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.574648857142858 |
| Inchi | InChI=1S/C32H36O10/c1-16-17(2)28(42-32(35)19-12-10-9-11-13-19)20-14-22(36-4)29(38-6)26(34)24(20)25-21(27(16)41-18(3)33)15-23(37-5)30(39-7)31(25)40-8/h9-17,27-28,34H,1-8H3/t16-,17+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]1OC(=O)C)OC)OC)OC)O)OC)OC)OC(=O)C4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients