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Digoxigenin

PubChem CID: 15478

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Compound Synonyms Digoxigenin, 1672-46-4, Lanadigenin, Digoxigenine, HSDB 7108, NQ1SX9LNAU, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3beta,5beta,12beta)-, CHEBI:42098, EINECS 216-806-2, BRN 0096479, DTXSID6051778, DIGOXIGENIN [MI], DIGOXIGENIN [HSDB], 3-beta,12-beta,14-Trihydroxy-card-20(22)-enolide, 3-beta,12,14-Trioxy-digen-(20:22)-olid [German], 3-beta,12,14-Trioxy-carden-(20:22)-olid [German], Cardogenen-(20:22)-triol-(3-beta,12,14) [German], 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, DTXCID9030333, 3-beta,12,14-Trioxy-carden-(20:22)-olid, 3-beta,12,14-Trioxy-digen-(20:22)-olid, (3beta,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide, 5-18-04-00380 (Beilstein Handbook Reference), delta-sup(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactone, CARDOGENEN-(20:22)-TRIOL-(3-beta,12,14), 3beta,12beta,14-Trihydroxy-5beta,20(22)-cardenolide, 3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide, DIGOXIN IMPURITY C [EP IMPURITY], 5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)-, 4-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3ss,5ss,12ss)-, 3beta,12beta,14beta,21-Tetrahydroxy-20(22)-norcholenic acid lactone, 3.BETA.,12.BETA.,14-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE, DIGOXIN IMPURITY C (EP IMPURITY), SR-01000841253, UNII-NQ1SX9LNAU, 12.beta.-Hydroxydigitoxigenin, Lanadigigenin, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta.,12.beta.)-, 1lke, 3-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, CAS-1672-46-4, 4j8t, 4j9a, 3-.beta.,12,14-Trioxy-carden-(20:22)-olid, 3-.beta.,12,14-Trioxy-digen-(20:22)-olid, Cardogenen-(20:22)-triol-(3.beta.,12,14), Prestwick0_000883, Prestwick1_000883, Prestwick2_000883, Prestwick3_000883, bmse000735, Epitope ID:180303, 12beta-Hydroxydigitoxigenin, 3-.beta.,12-.beta.,14-Trihydroxy-card-20(22)-enolide, CHEMBL1153, SCHEMBL21105, BSPBio_000666, MLS002154050, SPBio_002885, 3,12,14-Trihydroxycard-20(22)-enolide-, (3.beta.,12.beta.)-, BPBio1_000734, Digoxigenin, analytical standard, 5-.beta.-Card-20(22)-enolide, 3-.beta.,12-.beta.,14-trihydroxy-, .delta.(20:22)-3-.beta.,12-.beta.,14,21-Tetrahydroxynorcholenic acid lactone, SHIBSTMRCDJXLN-KCZCNTNESA-N, BDBM225707, CS337, HMS1570B08, HMS2097B08, HMS2233P09, HMS3714B08, HY-B1025, Tox21_303893, LMST01120008, AKOS015915909, CCG-220883, CS-4542, DB03671, FD44522, NCGC00017309-03, NCGC00142481-02, NCGC00357149-01, AS-79043, SMR001233370, AB00513944, NS00025482, Cardogenen-(20:22)-triol-(3beta,12,14), F85214, 3-beta,12,14-Trihydroxy-card-20(22)enolide, AB00513944_05, Q420728, 5beta,20(22)-Cardenolide-3beta,12beta,14-triol, SR-01000841253-2, SR-01000841253-3, 5-beta-Card-20(22)-enolide,3,12,14-trihydroxy-,, BRD-K18619710-001-03-7, BRD-K18619710-001-14-4, Digoxigenin, European Pharmacopoeia (EP) Reference Standard, 3,12,14-Trihydroxycard-20(22)-enolide-, (3beta,12beta)-, (3alpha,5beta,8alpha,12beta)-3,12,14-trihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta,12.beta.)-, Card-20(22)-enolide,3,12,14trihydroxy-,(3-beta,5-beta,12-beta)-, delta(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactone, Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)-(9CI), 3b,12b,14b,21-Tetrahydroxy-20(22)-norcholenic acid lactone, 3b,12b,14-Trihydroxy-5b,20(22)-cardenolide, Lanadigigenin, 5b,20(22)-Carden olide-3b,12b,14-triol, 4-((3S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 718.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P51151, Q9NUW8, O15118, P04637, O75164, Q16236, Q96QE3, P83916, P84022, P46720, Q6ZQN7, O75496, Q99700, P43220, Q06710, O75874, Q8WZA2, Q03431, n.a., P0DTD1
Iupac Name 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Target Id NPT537, NPT50, NPT538, NPT539, NPT3812, NPT1283
Xlogp 1.1
Molecular Formula C23H34O5
Prediction Swissadme 1.0
Inchi Key SHIBSTMRCDJXLN-KCZCNTNESA-N
Fcsp3 0.8695652173913043
Logs -4.143
Rotatable Bond Count 1.0
Logd 2.685
Compound Name Digoxigenin
Prediction Hob Swissadme 0.0
Exact Mass 390.241
Formal Charge 0.0
Monoisotopic Mass 390.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 390.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.888224000000001
Inchi InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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