Ananolignan K
PubChem CID: 53355457
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| Compound Synonyms | Ananolignan K, CHEBI:67448, (5R,6S,7R,8R)-5-Acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl benzoate, ((8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) benzoate, (5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxol-8-yl benzoate, [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate, CHEMBL1782119, Q27135917 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C32H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXKNDJXUIKGIKK-WDJHCCQWSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.201 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.72 |
| Compound Name | Ananolignan K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.747849657142859 |
| Inchi | InChI=1S/C32H34O10/c1-16-17(2)27(42-32(34)19-11-9-8-10-12-19)21-14-23-29(40-15-39-23)31(38-7)25(21)24-20(26(16)41-18(3)33)13-22(35-4)28(36-5)30(24)37-6/h8-14,16-17,26-27H,15H2,1-7H3/t16-,17+,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]1OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients