Ananolignan M
PubChem CID: 53355458
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| Compound Synonyms | Ananolignan M, CHEBI:67450, (5R,6S,7R,8R)-8-(isobutyryloxy)-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)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-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-(isobutyryloxy)-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)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-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, CHEMBL1782121, Q27135919 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-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 | 6.3 |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEKCLGHIGPWWEG-KDTPNPLXSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.998 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.064 |
| Compound Name | Ananolignan M |
| 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 | -6.979032971428573 |
| Inchi | InChI=1S/C32H40O10/c1-11-16(4)32(34)42-26-18(6)17(5)25(41-31(33)15(2)3)20-13-22-28(40-14-39-22)30(38-10)24(20)23-19(26)12-21(35-7)27(36-8)29(23)37-9/h11-13,15,17-18,25-26H,14H2,1-10H3/b16-11-/t17-,18+,25-,26-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)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