(2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone
PubChem CID: 44559078
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| Compound Synonyms | CHEBI:65683, CHEMBL516860, (2S)-6-(gamma,gamma-dimethylallyl)-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone, (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano(2,3-f)chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano(2,3-h)chromen-4-one, (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one, (2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran(2'',3'':7,8)Flavanone, BDBM50241693, Q27134166, (2S)-6-(gamma,gamma-dimethylallyl)-3'',4''-dimethoxy-6'''',6''''-dimethylpyran[2'''',3'''':7,8]flavanone |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11926, n.a. |
| Iupac Name | (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT2680 |
| Xlogp | 5.7 |
| Molecular Formula | C27H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJBZFWLVOZNDBN-QHCPKHFHSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -5.35 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.776 |
| Compound Name | (2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0725984 |
| Inchi | InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all