Psilostachyin A
PubChem CID: 5320767
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| Compound Synonyms | PSILOSTACHYIN A, CHEMBL270060, (3aS,6S,7R,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione, 3533-47-9, NSC 106390, (3aS,6S,7R,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro(4,5,6,8a-tetrahydro-3aH-cyclohepta(b)furan-7,5'-oxolane)-2,2'-dione, Spiro(7H-cyclohepta(b)furan-7,2'(5'H)-furan)-2,5'(3H)-dione,octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,7alpha,8alpha,8aalpha))-, DTXSID201316997, BDBM50234866 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P35354, P01103 |
| Iupac Name | (3aS,6S,7R,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRPFOXRBPHCCTG-JISBIHODSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.161 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.25 |
| Compound Name | Psilostachyin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.396984 |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]([C@@]13CCC(=O)O3)(C)O)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Ambrosioids (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Arborescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ambrosia Chamissonis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ambrosia Confertiflora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ambrosia Cumanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ambrosia Dumosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ambrosia Grayi (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ambrosia Polystachya (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ambrosia Tenuifolia (Plant) Rel Props:Reference: