Asimilobine-2-O-glucoside
PubChem CID: 158546
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| Compound Synonyms | Asimilobine-2-O-glucoside, 151601-87-5, (-)-Asimilobine-2-O-beta-D-glucoside, DTXSID00164818, (2S,3R,4S,5S,6R)-2-[[(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, 5,6,6a,7-tetrahydro-1-methoxy-4H-dibenzo(de,g)quinolin-2-yl, (R)-, (2S,3R,4S,5S,6R)-2-[[(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL514235, DTXCID6087309, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((R)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(9R)-16-methoxy-10-azatetracyclo[7.7.1.0,.0,heptadeca-1(17),2,4,6,13,15-hexaen-15-yl]oxy}oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPZMUQMLULQLGP-FHBOTZLTSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.0 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.929 |
| Compound Name | Asimilobine-2-O-glucoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 429.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.048059412903226 |
| Inchi | InChI=1S/C23H27NO7/c1-29-22-15(30-23-21(28)20(27)19(26)16(10-25)31-23)9-12-6-7-24-14-8-11-4-2-3-5-13(11)18(22)17(12)14/h2-5,9,14,16,19-21,23-28H,6-8,10H2,1H3/t14-,16-,19-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all