Erysimoside
PubChem CID: 12308885
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| Compound Synonyms | erysimoside, Erizimoside, Neoglucoerysimoside, 7082-34-0, UNII-O8CV79Z4ZL, EINECS 230-381-0, O8CV79Z4ZL, strophanthidin digilanobioside, Strophanthidine digilanobioside, CHEBI:63514, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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, (3beta,5beta)-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide, (3beta,5beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide, Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-, (3beta,5beta)-3-((2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, (3beta,5beta)-3-((beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5S,6R)-4-hydroxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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, DTXSID801318260, (3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, FE163254, Q27132663, (3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide, 230-381-0, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-BETA-D-GLUCOPYRANOSYL-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3BETA,5BETA)-, Card-20(22)-enolide,3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl) oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))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))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O14 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQBVSIZPUWODNU-VRQSBXMXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.624 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.941 |
| Synonyms | erysimoside, neoglucoerysimoside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | Erysimoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 696.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.005079400000004 |
| Inchi | InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
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FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Erysimum Altaicum (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Erysimum Cheiri (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Erysimum Diffusum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all