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Helveticoside

PubChem CID: 441860

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Compound Synonyms Helveticoside, 630-64-8, Erysimotoxin, Erysimin, Deglucoerysimoside, Helvetikosid, Erizimin, Helvetikosid [German], Strophanthidin digitoxoside, UNII-52OAE3C457, Strophanthidin-beta-D-digitoxosid, 52OAE3C457, Strophanthidin 3-beta-digitoxoside, EINECS 211-140-9, (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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, HELVETICOSIDE [MI], Strophanthidin 3-O-beta-D-digitoxoside, Strophanthidin-beta-D-digitoxosid [German], ALLEOSIDE A, STROPHANTHIDIN 3.BETA.-DIGITOXOSIDE, (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-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-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-, Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-, Helveticoside hydrate, AC1L9BSK, (3S,5S,8R,9S,10S,13R,14S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-5,14-dihydroxy-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, (3S,5S,8R,9S,10S,13R,14S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-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, Helveticoside (Erisimin), SCHEMBL892968, CHEBI:5650, STOCK1N-57086, MolPort-002-529-245, QBILRDAMJUPXCX-AGAUEGNUSA-N, DTXSID001317694, HY-N12520, AKOS032429833, FS-6838, STROPHANTHIDIN 3BETA-DIGITOXOSIDE, Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, CS-0928296, NS00093827, C08869, BRD-K07476834-001-01-0, Q27106852, (3beta,5beta)-3-((2,6-Dideoxy-beta-D -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, (3S,5S,9S,10S,13R,14S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 211-140-9, 3-beta-5,14-trihydroxy-19-oxo-5-beta-card-20(22)-enolid-3-digitoxoside /OD/ K-Strophanthidin-3-digitoxoside /OD/ erysimin
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 143.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1
Np Classifier Class Cardenolides
Deep Smiles O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O
Heavy Atom Count 38.0
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 1010.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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 0.3
Gsk 4 400 Rule False
Molecular Formula C29H42O9
Scaffold Graph Node Bond Level O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1
Prediction Swissadme 0.0
Inchi Key QBILRDAMJUPXCX-AGAUEGNUSA-N
Silicos It Class Soluble
Fcsp3 0.8620689655172413
Logs -3.38
Rotatable Bond Count 4.0
Logd 1.471
Synonyms helveticoside, strophanthidin digitoxoside
Esol Class Soluble
Functional Groups CC1=CC(=O)OC1, CC=O, CO, C[C@H](OC)OC
Compound Name Helveticoside
Prediction Hob Swissadme 0.0
Exact Mass 534.283
Formal Charge 0.0
Monoisotopic Mass 534.283
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 534.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.0798052000000027
Inchi InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/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)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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