Lanatosides
PubChem CID: 407582
Connections displayed (default: 10).
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| Compound Synonyms | MLS002701895, Lanatosides, NSC7532, DTXSID00860207, SMR001565481, DB-044233, 3-{[hexopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[4-hydroxy-6-[4-hydroxy-6-[[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-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Molecular Formula | C49H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFGQJKBUXPKSAW-UHFFFAOYSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.25 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.162 |
| Synonyms | 6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetic acid, 6-({4-hydroxy-6-[(4-hydroxy-6-{[11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-2-methyloxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetic acid |
| Compound Name | Lanatosides |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 968.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 968.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 969.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.8314936000000035 |
| Inchi | InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cardenolide glycosides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients