Sibiriquinone B
PubChem CID: 9971020
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| Compound Synonyms | SIBIRIQUINONE B, CHEMBL227074, 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione, BDBM50476409, AKOS040734462, 723300-09-2 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99814, n.a. |
| Iupac Name | 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C19H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRPWFJPXXDIFAE-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.732 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.214 |
| Compound Name | Sibiriquinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.785403171428571 |
| Inchi | InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3 |
| Smiles | CC(C)C1=CC(=O)C2=C(C1=O)C=CC3=C2CCCC3(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all