Piperkadsin B
PubChem CID: 11510246
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| Compound Synonyms | PIPERKADSIN B, ((1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl) acetate, [(1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl] acetate, CHEMBL498295, 895543-37-0 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVCDSCSVRZHKRQ-PRTQWILMSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.47 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.842 |
| Compound Name | Piperkadsin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.150207206451615 |
| Inchi | InChI=1S/C24H30O7/c1-8-11-24(14-21(30-7)20(29-6)13-22(24)26)15(2)23(31-16(3)25)17-9-10-18(27-4)19(12-17)28-5/h8-10,12-15,23H,1,11H2,2-7H3/t15-,23-,24?/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC(=C(C=C1)OC)OC)OC(=O)C)C2(C=C(C(=CC2=O)OC)OC)CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all