Ananolignan N
PubChem CID: 53355574
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| Compound Synonyms | Ananolignan N, CHEBI:67451, (5R,6S,7R,8R)-8-(butyryloxy)-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-5-yl (2Z)-2-methylbut-2-enoate, ((8R,9S,10R,11R)-11-butanoyloxy-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-8-yl) (Z)-2-methylbut-2-enoate, (5R,6S,7R,8R)-8-(butyryloxy)-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-5-yl (2Z)-2-methylbut-2-enoate, [(8R,9S,10R,11R)-11-butanoyloxy-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-8-yl] (Z)-2-methylbut-2-enoate, CHEMBL1782122, Q27135920 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10R,11R)-11-butanoyloxy-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-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWOQCMUIZIFGSH-NWTVNDALSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.948 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.14 |
| Compound Name | Ananolignan N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.7807329714285745 |
| Inchi | InChI=1S/C32H40O10/c1-10-12-23(33)41-26-17(4)18(5)27(42-32(34)16(3)11-2)19-13-21(35-6)28(36-7)30(37-8)24(19)25-20(26)14-22-29(31(25)38-9)40-15-39-22/h11,13-14,17-18,26-27H,10,12,15H2,1-9H3/b16-11-/t17-,18+,26-,27-/m1/s1 |
| Smiles | CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\C)/C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients