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.

Gusanlungionoside D

PubChem CID: 53355123

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

Compound Synonyms Gusanlungionoside D, CHEMBL1813176, CHEBI:67407, (4R)-4-((3R)-3-((2R,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)oxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-[(3R)-3-[(2R,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]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one, BDBM50349820, Q27135869
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 786.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Uniprot Id O42713
Iupac Name (4R)-4-[(3R)-3-[(2R,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]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
Prediction Hob 0.0
Xlogp -0.8
Molecular Formula C25H42O11
Prediction Swissadme 0.0
Inchi Key ZUTSCUCRFVUYIA-JLMNZIKLSA-N
Fcsp3 0.88
Logs -2.594
Rotatable Bond Count 8.0
Logd -0.101
Compound Name Gusanlungionoside D
Prediction Hob Swissadme 0.0
Exact Mass 518.273
Formal Charge 0.0
Monoisotopic Mass 518.273
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 518.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -2.0296200000000004
Inchi InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/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]2O[C@H](C)CC[C@H]3C(=CC(=O)CC3(C)C)C)CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0