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.

Ouabain

PubChem CID: 439501

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

ℹ️ Click here to know more about the properties
Compound Synonyms ouabain, G-Strophanthin, Ouabaine, Gratus strophanthin, Ouabagenin L-rhamnoside, Oubain, Purostrophan, Acocantherin, Ouabain anhydrous, 630-60-4, Astrobain, Gratibain, Strophoperm, Acocantherine, Ouabagenin-L-rhamnosid, Strophalen, Strodival, Uabaina, Rectobaina, Solufantina, Strophosan, G-Strophicor, Strophantin-g, CHEBI:472805, NSC-25485, Uabanin, MLS000069786, CHEMBL222863, DTXSID0043765, 5ACL011P69, Quabain, SMR000058492, Strophanthin-G, 3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide, Card-20(22)-enolide, 3-[(6-deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-, OBN, Ouabain, Octahydrate, DTXCID8023765, G-STROPHANTHIN [JAN], Ouabain - anhydrous, Cardiac glycoside, 4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one, CAS-630-60-4, Ouabagenin-L-rhamnosid [German], SR-01000076047, CCRIS 965, UNII-5ACL011P69, HSDB 3519, 1ibg, NCGC00163473-01, 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXY-, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-, C29H44O12.8H2O, EINECS 211-139-3, NSC 25485, BRN 0101712, 3a3y, Opera_ID_395, OUABAIN [MI], OUABAIN [MART.], Prestwick0_000471, Prestwick1_000471, Prestwick2_000471, Prestwick3_000471, OUABAIN [WHO-DD], Epitope ID:161502, O 3125, G-STROPHANTHIN [MI], Lopac0_000943, SCHEMBL15433, BSPBio_000602, 5-18-05-00625 (Beilstein Handbook Reference), Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, (1beta,3beta,5beta,11alpha)-, SPBio_002541, OUABAIN [EP MONOGRAPH], BPBio1_000664, cid_439501, GTPL4826, OUABAIN ANHYDROUS [HSDB], REGID_for_CID_439501, 3n23, HMS2089J19, HMS2235A07, HMS3262N08, Tox21_110024, Tox21_112057, Tox21_301547, Tox21_500943, BDBM50286739, HB1140, AKOS024285581, Tox21_112057_1, CCG-205024, CCG-208243, DB01092, LP00943, MO34347, SDCCGSBI-0050917.P002, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11alpha,14,19-pentahydroxycard-20(22)-enolide, 3-(6-Deoxy-alpha-L-mannopyranosyloxy)-1,5,11a,14,19-pentahydroxycard-20(22)-enolide, SMP1_000142, NCGC00013319-01, NCGC00015769-02, NCGC00015769-13, NCGC00015769-17, NCGC00015769-30, NCGC00015769-32, NCGC00017394-02, NCGC00017394-07, NCGC00017394-11, NCGC00255970-01, NCGC00261628-01, NCGC00263656-01, 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, EU-0100943, NS00003260, C01443, EN300-19631221, Q285911, SR-01000721848, SR-01000076047-1, SR-01000076047-5, SR-01000721848-2, SR-01000721848-4, BRD-K35708212-331-03-1, 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11alpha,14,19-pentahydoxycard-20(22)-enolide, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-1,5,11,14,19-PENTAHYDROXYCARD-20(22)-ENOLIDE, (1alpha,3beta,5beta,11alpha,17alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide, 3-[(6-Deoxy-.alpha.-L-mannopyranosyl)oxy]-1,5,11.alpha.,14,19-pentahydroxycard-20(22)-enolide, 4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, 4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, 4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, 4-((1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, 4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one, 4-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, 4-[(R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, 4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, 4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one(Ouabain), Ouabain4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 207.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 41.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Uniprot Id Q9NPD5, Q9NYB5, Q9Y6L6, P05023, P04798, P46721, Q6ZQN7, P02768, P54707, Q72547, P35354, n.a., P02545, Q13887, P51151, Q16637, P02791, P40763, Q01453, P42224, P00811, O15118, P04637, O75496, Q96QE3, Q16236, Q96KQ7, P54710, O89049, P84022, P46720, O88397, O35913, Q99700, P63092, O94956, O42275, P81908, Q9NUW8, O75874, P27695, O95342, Q64541, P07340, Q12809, P10275, Q03181, P19838, P05412
Iupac Name 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Class Naphthalenes
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT3969, NPT483, NPT3970, NPT537, NPT93, NPT38, NPT796, NPT538, NPT539, NPT10, NPT98
Xlogp -1.7
Superclass Benzenoids
Gsk 4 400 Rule False
Molecular Formula C29H44O12
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key LPMXVESGRSUGHW-HBYQJFLCSA-N
Silicos It Class Soluble
Fcsp3 0.896551724137931
Logs -2.638
Rotatable Bond Count 4.0
State Solid
Logd -0.256
Synonyms 3-(alpha-L-Rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide, g-Strophanthin, Ouabagenin L-rhamnoside, Ouabagenin-L-rhamnosid, Ouabain anhydrous, Ouabaine, Oubain, Strodival, Ouabain octahydrate, 3-(a-L-Rhamnopyranosyloxy)-1b,5b,11a,14,19-pentahydroxy-5b-card-20(22)-enolide, 3-(Α-L-rhamnopyranosyloxy)-1β,5β,11α,14,19-pentahydroxy-5β-card-20(22)-enolide, Ouabain octahydric acid, Ouabain, octahydrate, Strophanthin g, Strophanthin-g, K, Acolongifloroside, Acocantherin, Acolongifloroside K, g Strophanthin, ouabain, ouabain g-strophanthin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CO, CO[C@@H](C)OC
Compound Name Ouabain
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 584.283
Formal Charge 0.0
Monoisotopic Mass 584.283
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 584.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 False
Esol -2.129885800000004
Inchi InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Naphthalenes
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Acokanthera Oblongifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089
  • 2. Outgoing r'ship FOUND_IN to/from Arachniodes Exilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361266
  • 4. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Stereospermum Chelonoides (Plant) Rel Props:Reference:ISBN:9788185042084
  • 7. Outgoing r'ship FOUND_IN to/from Strophanthus Gratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home