This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

PubChem CID: 57335470

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 87686-88-2, 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, 1,3,6-Trihydroxy-2-methylanthraquinone 3-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside, 1,3,6-Trihydroxy-2-methylanthraquinone3-O-alpha-L-rhamnosyl-(12)-beta-D-glucoside, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-O-, A-rhamnosyl-(1 inverted exclamation marku2)-, A-glucoside, 3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-1,6-dihydroxy-2-methylanthracene-9,10-dione, SCHEMBL23522431, CHEBI:69537, DTXSID401111545, HY-N8100, AKOS040760172, FS-8215, DA-49016, CS-0139948, E88683, Q27137877, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-O-??-rhamnosyl-(1??2)-??-glucoside, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-O-alpha-rhamnosyl-(1-->2)-beta-glucoside, 3-[[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1,6-dihydroxy-2-methylanthracene-9,10-dione, 4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 964.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C27H30O14
Prediction Swissadme 0.0
Inchi Key UMBHTGLJTANWCB-ICXAYODDSA-N
Fcsp3 0.4814814814814814
Logs -3.527
Rotatable Bond Count 5.0
Logd 0.154
Compound Name 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -3.2000279658536606
Inchi InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home