3'-O-Methyldiplacol
PubChem CID: 21607150
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| Compound Synonyms | 3'-O-Methyldiplacol, CHEMBL459258, (2R,3R)-6-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one, (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one, BDBM50380200, 174818-72-5 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P22303, Q9N1N9 |
| Iupac Name | (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.6 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHOYRZLJSAAOGW-WFQOKMFZSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.151 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.363 |
| Compound Name | 3'-O-Methyldiplacol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6529087090909105 |
| Inchi | InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-18(27)20(12-16)32-4/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)OC)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