Digitonin - Substance Summary (SID 4027)
A glycoside obtained from Digitalis purpurea; the aglycone is digitogenin which is bound to five sugars. Digitonin solubilizes lipids, especially in membranes and is used as a tool in cellular biochemistry, and reagent for precipitating cholesterol. It has no cardiac effects.
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 Drug and Chemical Information: (Total:1)
Indicators and Reagents
- Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. ... Indicators and Reagents
- Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)  |
Pharmacological Classification Chemical ClassificationSafety and Toxicology
EINECS - European Inventory of Existing Commercial Chemical Substances | TOXLINE - Citations to the toxicological literature | NTP DBS - Toxicological assay results |
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 Data Source: 
Depositor: KEGGExternal ID: C00765
 Properties Computed from Structure:
| Molecular Weight | 1229.31228 [g/mol] | | Molecular Formula | C56H92O29 | | XLogP3-AA | -3.9 | | H-Bond Donor | 17 | | H-Bond Acceptor | 29 | | Rotatable Bond Count | 14 | | Exact Mass | 1228.572427 | | MonoIsotopic Mass | 1228.572427 | | Topological Polar Surface Area | 455 | | Heavy Atom Count | 85 | | Formal Charge | 0 | | Complexity | 2230 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 37 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
Canonical SMILES: CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C (O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O) O)O)O)C)C)O)C)OC1
Isomeric SMILES: CC1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC [C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O [C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9) O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H] ([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
InChI: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-
6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,
32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-
53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)
82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,
20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36+,37-,
38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,
56+/m0/s1
InChIKey: UVYVLBIGDKGWPX-QYLWGQLPSA-N
Substance Information:
Depositor-Supplied Comments:
CAS: 11024-24-1
KNApSAcK: C00003574
3DMET: B04721
Is a reactant or product of enzyme EC 2.7.11.14
Is a reactant or product of enzyme EC 2.7.11.15
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 | Compound ID | 439305 |
| | Molecular Weight | 1229.31228 [g/mol] |
| | Molecular Formula | C56H92O29 |
| | XLogP3-AA | -3.9 |
| | H-Bond Donor | 17 |
| | H-Bond Acceptor | 29 |
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Reason: 3D generation disallowed.