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Acetyldigitoxin

PubChem CID: 5284512

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Compound Synonyms acetyldigitoxin, 1111-39-3, Desglucolanatoside A, alpha-Acetyldigitoxin, Acylanid, Acetildigitoxina, Acetyldiginatin, Acylanide, alpha-Monoacetyldigitoxin, Acetyldigitoxinum, Acetyl-digitoxin-alpha, Acedigal, Digitoxin 3'''-acetate, 3'''-O-acetyldigitoxin, Digitoxin, 3'''-acetate, alpha-Acetylgitaloxin, Acetylgitoxin, alpha-Acetyldigitoxins, Acetyldigitoxin [INN], acetyldigitoxine, Digitoxin, alpha-acetyl-, UNII-0ZV4Q4L2FU, 0ZV4Q4L2FU, Acetyldigitoxinum [INN-Latin], Acetildigitoxina [INN-Spanish], CHEBI:53773, Acetyldigitoxin (INN), EINECS 214-178-4, Digitoxin, acetate, alpha-, BRN 0077291, Acetyldigitoxins .alpha.-form, [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate, 25395-32-8, (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide, Adicin, Acetyldigitoxinum (INN-Latin), Acetildigitoxina (INN-Spanish), ACETYLDIGITOXIN (MART.), ACETYLDIGITOXIN [MART.], Acylanid (TN), 3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide, Card-20(22)-enolide, 3-((O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-, Acetyldigitoxin [INN:NF], DTXSID6022551, Acetyldigitoxins, acetildigitossina, 3beta-(3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide, SCHEMBL309649, GTPL6794, ACETYLDIGITOXINS alpha-FORM, ACETYLDIGITOXIN [WHO-DD], CHEMBL3545057, C01AA01, C01AA02, HPMZBILYSWLILX-UMDUKNJSSA-N, DTXCID001473935, (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3, ACETYLDIGITOXIN [ORANGE BOOK], AKOS040750096, DB00511, (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide, (3beta,5beta)-3-{[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide, DA-60729, HY-16022, ACETYLDIGITOXINS .ALPHA.-FORM [MI], CS-0006116, NS00023555, C22191, D06881, EN300-24432971, (2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate, (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate, (3.BETA.,5.BETA.)-3-((O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE, 214-178-4
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 189.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles CC=O)O[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))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))))))))))))))))O[C@@H][C@H]6O))C
Heavy Atom Count 57.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1520.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 20.0
Uniprot Id P05023
Iupac Name [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
Prediction Hob 1.0
Class Steroids and steroid derivatives
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Superclass Lipids and lipid-like molecules
Subclass Steroid lactones
Gsk 4 400 Rule False
Molecular Formula C43H66O14
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key HPMZBILYSWLILX-UMDUKNJSSA-N
Silicos It Class Soluble
Fcsp3 0.9069767441860463
Rotatable Bond Count 9.0
State Solid
Synonyms Acetildigitoxina, Acetyl-digitoxin-alpha, Acetyldiginatin, Acetyldigitoxinum, Acetylgitaloxin, Acetylgitoxin, alpha-Acetyldigitoxin, alpha-Acetylgitaloxin, alpha-Monoacetyldigitoxin, Desglucolanatoside a, Digitoxin 3'''-acetate, Acylanid, Acetyl-digitoxin-a, Acetyl-digitoxin-α, a-Acetyldigitoxin, Α-acetyldigitoxin, a-Acetylgitaloxin, Α-acetylgitaloxin, a-Monoacetyldigitoxin, Α-monoacetyldigitoxin, Digitoxin 3'''-acetic acid, 3'''-O-acetyldigitoxin, Acedoxin, Digitoxin monoacetate, Desglucolanatosides a, Acetyldigitoxins, Monoacetate, digitoxin, alpha Acetyldigitoxin, Adicin, Acetyldigitoxin, acetyldigitoxin
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CC1=CC(=O)OC1, CO, C[C@H](OC)OC
Compound Name Acetyldigitoxin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 806.445
Formal Charge 0.0
Monoisotopic Mass 806.445
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 807.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -5.7739194
Inchi InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Cardenolide glycosides and derivatives
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Aria Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Atropa Belladona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cordyline Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Erysimum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Phoenix Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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