Kamolonol
PubChem CID: 46883037
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| Compound Synonyms | Kamolonol, 94898-76-7, 7-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one, 7-(((1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methoxy)chromen-2-one, CHEMBL1077965, CHEBI:175187, DTXSID701318574 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYUJBOZUFFMPGO-ZWJXAUIJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.355 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.253 |
| Compound Name | Kamolonol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.905066213793104 |
| Inchi | InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15+,20+,21-,23-,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
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FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Ferula Asafoetida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ferula Borealis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ferula Foetida (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ferula Galbaniflua (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Ferula Persica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Ferula Transiliensis (Plant) Rel Props:Reference: