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.

Laciniatoside V

PubChem CID: 183537

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

ℹ️ Click here to know more about the properties
Compound Synonyms Laciniatoside V, 120416-05-9, methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1R,4aS,6S,7R,7aS)-1-hydroxy-6-(((2S,3R,4S)-4-(2-hydroxyethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, (1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid, (1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, methyl (1R,4aS,6S,7R,7aS)-6-((2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carbonyl)oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate, DTXSID30923394, Methyl 6-{[3-ethenyl-2-(hexopyranosyloxy)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-5-carbonyl]oxy}-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Prediction Swissadme 0.0
Topological Polar Surface Area 211.0
Hydrogen Bond Donor Count 6.0
Inchi Key MXXRZVWQIBOVFZ-CQWPOWKPSA-N
Fcsp3 0.7037037037037037
Rotatable Bond Count 11.0
Heavy Atom Count 41.0
Compound Name Laciniatoside V
Prediction Hob Swissadme 0.0
Exact Mass 586.226
Formal Charge 0.0
Monoisotopic Mass 586.226
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 586.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 13.0
Iupac Name methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -2.3035394000000013
Inchi InChI=1S/C27H38O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,9-14,17-22,25-32,35H,1,5-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1
Smiles C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCO)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Xlogp -0.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C27H38O14

  • 1. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home