Ananolignan J
PubChem CID: 53355456
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| Compound Synonyms | Ananolignan J, CHEBI:67447, (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 2-methylbutanoate, ((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) 2-methylbutanoate, (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 2-methylbutanoate, [(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] 2-methylbutanoate, CHEMBL1782118, Q27135916 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTOBKBWNSSDQMA-BTZGXSAMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -5.721 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.752 |
| Compound Name | Ananolignan J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.298968800000002 |
| Inchi | InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1 |
| Smiles | CCC(C)C(=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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients