1,3,6-Tmaqag
PubChem CID: 195713
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| Compound Synonyms | 1,3,6-Tmaqag, 132367-98-7, [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside, SCHEMBL23522396, CHEBI:69536, DTXSID20927644, 1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-acetylglucoside), Q27137876, 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6/'-acetylglucoside), 4,7-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetylhexopyranoside, 4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZFWKPNBKZRWCW-NOGCDZMRSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.441 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.339 |
| Compound Name | 1,3,6-Tmaqag |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3047680705882363 |
| Inchi | InChI=1S/C23H22O11/c1-8-14(33-23-22(31)21(30)20(29)15(34-23)7-32-9(2)24)6-13-16(17(8)26)19(28)11-4-3-10(25)5-12(11)18(13)27/h3-6,15,20-23,25-26,29-31H,7H2,1-2H3/t15-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients