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Colocynthoside A

PubChem CID: 16216752

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Compound Synonyms Colocynthoside A, 903588-40-9, ((E,6R)-6-((7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl) acetate, [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, CHEMBL4203865, AKOS040734121
Prediction Swissadme 0.0
Topological Polar Surface Area 238.0
Hydrogen Bond Donor Count 7.0
Inchi Key VJTYFWONTVLZJR-NKYHUVJXSA-N
Fcsp3 0.7368421052631579
Rotatable Bond Count 9.0
Heavy Atom Count 52.0
Compound Name Colocynthoside A
Prediction Hob Swissadme 0.0
Exact Mass 734.351
Formal Charge 0.0
Monoisotopic Mass 734.351
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 734.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 14.0
Iupac Name [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.009883200000003
Inchi InChI=1S/C38H54O14/c1-17(40)52-33(2,3)11-10-24(43)38(9,49)30-21(42)14-35(6)29-20(41)12-18-19(37(29,8)25(44)15-36(30,35)7)13-22(31(48)34(18,4)5)50-32-28(47)27(46)26(45)23(16-39)51-32/h10-13,19-21,23,26-30,32,39,41-42,45-47,49H,14-16H2,1-9H3/b11-10+/t19-,20+,21-,23-,26-,27+,28-,29+,30+,32-,35+,36-,37-,38+/m1/s1
Smiles CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)O)O
Xlogp 0.3
Defined Bond Stereocenter Count 1.0
Molecular Formula C38H54O14

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