Kanshone B
PubChem CID: 14021478
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| Compound Synonyms | Kanshone B, 115370-61-1, (3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one, (3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho(2,1-c)dioxol-5-one, CHEMBL1933704, HY-N8984, AKOS040761941, DA-74719, CS-0149476, F92885 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLASPINFLLNESN-UVBAXCRRSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.831 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.466 |
| Compound Name | Kanshone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4803894 |
| Inchi | InChI=1S/C15H22O4/c1-8-5-9(16)6-10-11(17)7-12-13(15(8,10)4)14(2,3)19-18-12/h6,8-9,12-13,16H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all