isofutoquinol A
PubChem CID: 46228332
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| Compound Synonyms | isofutoquinol A, CHEMBL595410 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-2,3-dimethoxy-8-methyl-6-prop-2-enyltricyclo[4.2.0.02,8]oct-3-en-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYOBQEYDVDTMSQ-ADAARDCZSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 5.0 |
| Compound Name | isofutoquinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4278616307692316 |
| Inchi | InChI=1S/C21H22O5/c1-5-8-20-15(22)10-16(23-3)21(24-4)18(20)19(21,2)17(20)12-6-7-13-14(9-12)26-11-25-13/h5-7,9-10,17-18H,1,8,11H2,2-4H3/t17-,18-,19+,20-,21+/m1/s1 |
| Smiles | C[C@]12[C@H]([C@@]3([C@@H]1[C@]2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients