(3R)-3,4-Dihydro-5,7-dimethoxy-2',2'-dimethyl-6-(3-methyl-2-buten-1-yl)(3,8'-bi-2H-1-benzopyran)-5'-ol
PubChem CID: 101667240
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| Compound Synonyms | Kanzonol I, CHEMBL4634824, 152546-94-6, (3R)-3,4-Dihydro-5,7-dimethoxy-2',2'-dimethyl-6-(3-methyl-2-buten-1-yl)(3,8'-bi-2H-1-benzopyran)-5'-ol, (3R)-3,4-Dihydro-5,7-dimethoxy-2',2'-dimethyl-6-(3-methyl-2-buten-1-yl)[3,8'-bi-2H-1-benzopyran]-5'-ol, CHEBI:175520, DTXSID001112739, BDBM50539736, (3R)-3,4-Dihydro-5,7-dimethoxy-2a(2),2a(2)-dimethyl-6-(3-methyl-2-buten-1-yl)[3,8a(2)-bi-2H-1-benzopyran]-5a(2)-ol, 8-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| 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 | P18031 |
| Iupac Name | 8-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 6.1 |
| Molecular Formula | C27H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVKDAOFCDAPVGX-KRWDZBQOSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.425 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.164 |
| Compound Name | (3R)-3,4-Dihydro-5,7-dimethoxy-2',2'-dimethyl-6-(3-methyl-2-buten-1-yl)(3,8'-bi-2H-1-benzopyran)-5'-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.343397600000001 |
| Inchi | InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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