Prehispanolone
PubChem CID: 196854
Connections displayed (default: 10).
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| Compound Synonyms | Prehispanolone, 132922-55-5, 15,16-Diepxoylabdane-14-en-7-one, LC 5504, LC-5504, Dispiro(furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen)-3''(4''H)-one, 3',4',4''a,5'',6'',7'',8'',8''a-octahydro-2'',5'',5'',8''a-tetramethyl-, (1''R-(1''alpha(R*),2''alpha,4''aalpha,8''abeta))-, CHEMBL4751421, DTXSID80927867, AKOS040747302, (2''S,3R,4a''S,5'S,8a''S)-2'',5'',5'',8a''-tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2H,2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one, 2'',5'',5'',8''a-Tetramethyl-4''a,5'',6'',7'',8'',8''a-hexahydro-2H,2''H-dispiro[furan-3,2'-oxolane-5',1''-naphthalen]-3''(4''H)-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFAYXOLUJJXHCN-IZHFEEFNSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Prehispanolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1832334 |
| Inchi | InChI=1S/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16+,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Ballota Lanata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Crambe Hispanica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hyacinthoides Hispanica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Scorzonera Hispanica (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Reference: