2',4'-Dihydroxy-2''-(1-hydroxy-1-methylethyl)dihydrofuro[2,3-h]flavanone
PubChem CID: 10291777
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| Compound Synonyms | CHEMBL457678, 2',4'-Dihydroxy-2''-(1-hydroxy-1-methylethyl)dihydrofuro[2,3-h]flavanone, CHEBI:186018, BDBM50251002, LMPK12140076, (2S)-2'',4''-dihydroxy-2'' ''-(1-hydroxy-1-methylethyl)dihydrofuro[2,3-h]flavanone, (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one, (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrouro[2,3-h]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11511 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT441 |
| Xlogp | 2.2 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXVOAHGNNBAJCD-ZENAZSQFSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.961 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.465 |
| Compound Name | 2',4'-Dihydroxy-2''-(1-hydroxy-1-methylethyl)dihydrofuro[2,3-h]flavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.645057261538462 |
| Inchi | InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all