Kadsurenin L
PubChem CID: 3083437
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| Compound Synonyms | Kadsurenin L, 149438-61-9, delta(8')-3,4,5'-Trimethoxy-4'-acetoxy-2',3',4',5'-tetrahydro-2'-oxo-7.3',8.5'-neolignan, [(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate, Bicyclo(3.2.1)oct-3-en-2-one, 8-(acetyloxy)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-3-(2-propenyl)-, (1S-(6-endo,7-exo,8-syn))-, CHEMBL594049, DTXSID60933648, CHEBI:132653, (1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate, 6-(3,4-Dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-yl acetate |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVDQUJSTRADHSU-WWDCKHPPSA-N |
| Fcsp3 | 0.4782608695652174 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Kadsurenin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9136236482758626 |
| Inchi | InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22+,23+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2[C@@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients