1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside
PubChem CID: 56600469
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| Compound Synonyms | 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside, CHEBI:69513, DTXSID301118750, Q27137852, 1338589-00-6, 4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-beta-D-glucopyranoside, 9,10-Anthracenedione, 3-[(6-O-acetyl-I(2)-D-glucopyranosyl)oxy]-1,6-dihydroxy-2-(hydroxymethyl)- |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxoanthracen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C23H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULHSDDHTXWHHDP-NOGCDZMRSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.047 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.227 |
| Compound Name | 1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5429996857142867 |
| Inchi | InChI=1S/C23H22O12/c1-8(25)33-7-15-20(30)21(31)22(32)23(35-15)34-14-5-12-16(19(29)13(14)6-24)18(28)10-3-2-9(26)4-11(10)17(12)27/h2-5,15,20-24,26,29-32H,6-7H2,1H3/t15-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4)O)O)CO)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