Prim-O-glucosylcimifugin
PubChem CID: 14034912
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| Compound Synonyms | Prim-O-glucosylcimifugin, 80681-45-4, (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-, (S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one, CIMIFUGINBETA-D-GLUCOPYRANOSIDE, Cimicifuga glycoside, prim-O-glucosyl cimifugin, NZ97LQV2BL, prim-O-b-D-Glucosylcimifugin, MLS002472946, CHEMBL1734606, HY-N0635R, DTXSID90554764, CHEBI:187279, HMS2196A10, HY-N0635, Prim-O-glucosylcimifugin (Standard), MFCD09037394, s9029, ZB1876, AKOS037514796, CCG-269432, CS-3795, MP08135, AC-34700, AS-76831, SMR001397054, G0535, (2S)-2-(2-HYDROXYPROPAN-2-YL)-4-METHOXY-7-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)-2H,3H-FURO[3,2-G]CHROMEN-5-ONE, (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrouro[3,2-g]chromen-5-one, (2S)-7-[(beta-D-Glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one, (S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(beta-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-, 7-[(b-D-Glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-,(2S)-5H-furo[3,2-g][1]benzopyran-5-one, Cimifugi n b-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q96QE3, P83916, O89049, O75874 |
| Iupac Name | (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C22H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIUVHOSBSDYXRG-UVTAEQIVSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.274 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.132 |
| Compound Name | Prim-O-glucosylcimifugin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.476463424242425 |
| Inchi | InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all