Ananolignan D
PubChem CID: 53355341
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| Compound Synonyms | Ananolignan D, CHEBI:67441, (5S,6S,7R,8R)-5-Hydroxy-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 acetate, ((8S,9S,10R,11R)-8-hydroxy-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) acetate, (5S,6S,7R,8R)-5-hydroxy-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 acetate, [(8S,9S,10R,11R)-8-hydroxy-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] acetate, CHEMBL1782112, Q27135908 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10R,11R)-8-hydroxy-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] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMDLXEJHKASDPJ-YGGHMXSPSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.973 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.031 |
| Compound Name | Ananolignan D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.839513670588238 |
| Inchi | InChI=1S/C25H30O9/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/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]1O)OC)OC)OC)OC)OCO3)OC(=O)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