Ananolignan H
PubChem CID: 53355454
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| Compound Synonyms | Ananolignan H, CHEBI:67445, (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-methylpropanoate, ((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-methylpropanoate, (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-methylpropanoate, [(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-methylpropanoate, CHEMBL1782116, Q27135914 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| 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-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYWYHNJXDVXTHJ-ZSXZNSMSSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.353 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.5 |
| Compound Name | Ananolignan H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.063193707692308 |
| Inchi | InChI=1S/C29H36O10/c1-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-10-19(32-6)25(33-7)27(34-8)21(17)22-18(24)11-20-26(28(22)35-9)37-12-36-20/h10-11,13-15,23-24H,12H2,1-9H3/t14-,15+,23+,24+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]1OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C(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