Digilanide C
PubChem CID: 3879
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| Compound Synonyms | Digilanide C, Celanide, Card-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3beta,5beta,12beta)-, LANATOSIDE-C, NSC7533, Card-20(22)-enolide,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-, MLS002207214, CHEMBL110309, SCHEMBL18223891, DTXSID20860209, NSC119991, AKOS026750171, SMP1_000175, NCGC00166137-01, NCGC00166137-02, [6-[6-[6-[[12,14-dihydroxy-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate, 3-{[hexopyranosyl-(1->4)-3-o-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, LS-15494, NCI60_041651, SMR001306767, DB-044235 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [6-[6-[6-[[12,14-dihydroxy-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-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 | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Molecular Formula | C49H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAYAGJDXJIDEKI-UHFFFAOYSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -3.038 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.813 |
| Synonyms | 6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetic acid, Ceglunat, Lanocide, Isolanid, Cedilanid, Lanatigen C, Allocor, Celanide |
| Compound Name | Digilanide C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 984.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 984.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 985.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.199887400000003 |
| Inchi | InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all