Ananolignan B
PubChem CID: 53355339
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| Compound Synonyms | Ananolignan B, CHEBI:67439, (6S,7S,8S)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5-oxo-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate, ((9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) acetate, (6S,7S,8S)-1,2,3,13-tetramethoxy-6,7-dimethyl-5-oxo-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxol-8-yl acetate, [(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate, CHEMBL1782110, Q27135906 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C25H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMQMJZAWJCIUQK-OABGYEMISA-N |
| Fcsp3 | 0.44 |
| Logs | -4.438 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.728 |
| Compound Name | Ananolignan B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 472.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.041214470588237 |
| Inchi | InChI=1S/C25H28O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,21H,10H2,1-7H3/t11-,12-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]1OC(=O)C)OCO4)OC)OC)OC)OC)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