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Digitoxigenin

PubChem CID: 4369270

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Compound Synonyms Digitoxigenin, 143-62-4, Cerberigenin, Echujetin, Evonogenin, Thevetigenin, Digitoxigenine, MLS002153810, S63WOD4VOL, 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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, NSC 407806, CHEBI:42219, EINECS 205-603-4, MFCD00003687, 3beta,14-Dihydroxy-5beta-card-20(22)-enolide, DIGITOXIGENIN [MI], (+)-DIGITOXIGENIN, NSC-407806, BRN 0095448, 3-beta,14-Dioxy-digen-(20:22)-olid, 3-beta,14-Dioxy-carden-(20:22)-olid, Cardogenen-(20:22)-diol-(3-beta,14), DTXSID80162276, 3-beta,14-Dioxy-digen-(20:22)-olid [German], 5-18-03-00348 (Beilstein Handbook Reference), 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide, 3-beta,14-Dioxy-carden-(20:22)-olid [German], Cardogenen-(20:22)-diol-(3-beta,14) [German], 3-beta,14beta-dihydroxy-5-beta-card-20(22)-enolide, 3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide, delta20:22-3,14,21-Trihydroxynorcholenic acid lactone, .delta.20:22-3,14,21-Trihydroxynorcholenic acid lactone, Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5beta)-, delta-sup(20:22)-3,14,21-Trihydroxynorcholenicacid lactone, SMR001233182, Card-20(22)-enolide, 3,14-dihydroxy-, (3-beta,5-beta)-, Card-20(22)-enolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-, delta-sup(20:22)-3,14,21-Trihydroxynorcholenic acid lactone, 3-.beta.,14-Dioxy-digen-(20:22)-olid, Cardogenen-(20:22)-diol-(3-.beta.,14), 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy-, DTX, 5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy, 5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-, .DELTA.-sup(20:22)-3,14,21-Trihydroxynorcholenicacid lactone, 3b,14-Dihydroxy-5b-card-20(22)-enolide, MLS002701726, UNII-S63WOD4VOL, NSC407806, 1lnm, 3-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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, 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE, Digitoxigenin, (+)-Digitoxigenin, NSC 407806, Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5beta)-, 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy- (6CI,7CI,8CI), Delta20:22-3,14,21-Trihydroxynorcholenic acid lactone, Prestwick_169, Prestwick0_000436, Prestwick1_000436, Prestwick2_000436, Prestwick3_000436, CHEMBL1453, SCHEMBL61224, BSPBio_000452, SPBio_002391, BPBio1_000498, DTXCID6084767, BDBM66977, cid_4369270, 3-beta,14-Dihydroxy-5-beta,14-beta-card-20(22)-enolide, HMS1569G14, HMS2096G14, HMS2231J22, HMS3713G14, LMST01120001, AKOS015915862, CCG-220436, DB04177, FD11670, NCGC00179555-01, 5beta,20(22)-Cardenolide-3beta,14-diol, 3b,14b-dihydroxy-5b-carda-20(22)-enolid, D0541, NS00009205, 3beta,14-Dihydroxy-5beta,20(22)-cardenolide, 5.beta.-Card-20(22)-enolide,14-dihydroxy-, A12049, 3-BETA, 14-BETA-CARD-20(22)-ENOLIDE, 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy, Q411469, SR-01000841188, SR-01000841188-2, 3,14,21-Trihydroxy-20(22)-norcholenic acid lactone, BRD-K18518344-001-03-5, BRD-K18518344-001-15-9, .delta.20:22-3,21-Trihydroxynorcholenic acid lactone, 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy-(8CI), WLN: L E5 B666TJ A1 E1 F- DT5OV CUTJ IQ OQ, (3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide, .delta.-sup(20:22)-3,21-Trihydroxynorcholenic acid lactone, 3,14-Dihydroxycard-20(22)-enolide, (3.beta.,5.beta.)- #, Card-20(22)-enolide,14-dihydroxy-, (3.beta.,5.beta.)-, Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5beta)-(9CI), 205-603-4, 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 3b,14-Dihydroxy-5b,20(22)-cardenolide,, 3,14,21-Trihydroxy-20(22)-norcholenic acid lactone, 5b,20(22)-Cardenolide-3?,14-diol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C
Heavy Atom Count 27.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 686.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P54710, P50997, n.a., P54707, P51151, O15118, Q16236, Q96QE3, Q96KQ7, P83916, O89049, P84022, P22310, P16473, O75496, P43220, Q9NUW8, O75874, Q06710, P0DTD1
Iupac Name 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT3969, NPT537, NPT538, NPT1283
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C23H34O4
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1
Prediction Swissadme 1.0
Inchi Key XZTUSOXSLKTKJQ-CESUGQOBSA-N
Silicos It Class Soluble
Fcsp3 0.8695652173913043
Logs -4.423
Rotatable Bond Count 1.0
Logd 3.715
Synonyms digitoxigenin
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CO
Compound Name Digitoxigenin
Prediction Hob Swissadme 0.0
Exact Mass 374.246
Formal Charge 0.0
Monoisotopic Mass 374.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 374.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.759230200000001
Inchi InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids