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K-strophanthoside

PubChem CID: 20055295

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Compound Synonyms k-Strophanthoside, 33279-57-1, k-Strophantosid, k-Strofantozyd, k-Strophantoside, k-Strophanthidin-gamma, k-Strofantozyd [Polish], k-Strophantosid [German], NSC 7530, EINECS 251-439-1, CHEMBL538442, 8141H9654J, DTXSID60954919, NSC-7530, Strophanthidin + cymarose + beta-glucose + alpha-glucose, Strophanthidin + cymarose + beta-glucose + alpha-glucose [German], k-Strophanthin-gamma, (3beta,5beta)-3-((O-beta-D-glucopyranosyl-(1.6)-O-beta-D-glucopyranosyl-(1.4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, 5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-2,6-DIDEOXY-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, Card-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, NSC7530, UNII-8141H9654J, SCHEMBL3866065, NIOSH/WL1200000, GILGYKHFZXQALF-FBPIOBPTSA-N, DTXCID201478286, HY-N8735, BDBM50480588, AKOS040761932, CS-0148987, NS00093781, WL12000000, k-Strophantoside (Strophanthidin-Cym-Glc-Glc), (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 3-{[hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide, 5,14-dihydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CARD-20(22)-ENOLIDE, 3-((O-BETA-D-GLUCOPYRANOSYL-(1->6)-O-BETA-D-GLUCOPYRANOSYL-(1->4)-2,6-DIDEOXY-3-O-METHYL-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3BETA,5BETA)-, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 290.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C
Heavy Atom Count 61.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1630.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 22.0
Uniprot Id Q99814
Iupac Name (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.9
Gsk 4 400 Rule False
Molecular Formula C42H64O19
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key GILGYKHFZXQALF-FBPIOBPTSA-N
Fcsp3 0.9047619047619048
Logs -2.782
Rotatable Bond Count 11.0
Logd 0.131
Synonyms k-strophanthoside
Functional Groups CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC
Compound Name K-strophanthoside
Prediction Hob Swissadme 0.0
Exact Mass 872.404
Formal Charge 0.0
Monoisotopic Mass 872.404
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 872.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.573321000000005
Inchi InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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