(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 70687354
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| Compound Synonyms | CHEMBL2011403, SCHEMBL18061378, BDBM50380201 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P22303, Q9N1N9 |
| Iupac Name | (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.2 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZMSMYAPBBZFQP-IMTZNOAFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.01 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.175 |
| Compound Name | (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.857588070588236 |
| Inchi | InChI=1S/C26H30O8/c1-13(2)6-5-7-14(3)8-9-16-17(27)12-20-21(22(16)30)23(31)24(32)25(34-20)15-10-18(28)26(33-4)19(29)11-15/h6,8,10-12,24-25,27-30,32H,5,7,9H2,1-4H3/b14-8+/t24-,25?/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC([C@H](C2=O)O)C3=CC(=C(C(=C3)O)OC)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