Aurantio-obtusin beta-D-glucoside
PubChem CID: 442725
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| Compound Synonyms | Aurantio-obtusin beta-D-glucoside, 129025-96-3, AURANTIO-OBTUSIN-6-O-BETA-D-GLUCOSIDE, Gluco-Aurantioobtusin, Aurantio-obtusin, A-D-glucoside, CHEBI:28268, Glucoaurantio-obtusin, CHEMBL464229, 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, 4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside, aurantio-obtusin ?-D-glucoside, DTXSID40331926, HY-N4179, BDBM50133039, AKOS037515344, DA-71145, MS-29148, CS-0032368, Q27103598 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P34913 |
| Iupac Name | 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 0.9 |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQYQYAJWKXDTHR-PHVGODQESA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.202 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.547 |
| Compound Name | Aurantio-obtusin beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3585988857142866 |
| Inchi | InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients