Kuwanon U
PubChem CID: 46209782
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| Compound Synonyms | Kuwanon U, CHEMBL1096940, BDBM50539784, HY-N12581, 123702-95-4, CS-0997028 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P04191, Q64578 |
| Iupac Name | (2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZVSHXUUSIQWSO-CECMFTGFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.349 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.191 |
| Compound Name | Kuwanon U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.248824000000002 |
| Inchi | InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3/b16-8+/t24-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=CC(=C(C=C1OC)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all