Deacetyllanatoside B
PubChem CID: 197988
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Deacetyllanatoside B, 19855-39-1, Desacetyllanatoside B, Purpureaglykosid B [German], Desacetyl-lanatosid B [German], Purpureaglykosid B, EINECS 243-373-7, BRN 0078185, XBTFSPYPZZJUIG-LAFKWZLNSA-N, Purpurea glycoside B (Glucogitoxin), 5-beta-Card-20(22)-enolide, 3-beta-((O-beta-glucopyranosyl-(1-4)-O-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)-14,16-beta-dihydroxy-, NS00093794 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)C(CC6CCCC(CC7CCCCC7)C6)C5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@@H]O[C@H]C[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@]C6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))C)))))))O[C@@H][C@H]6O))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O19 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBTFSPYPZZJUIG-LAFKWZLNSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.372 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.268 |
| Synonyms | purpurea glycoside b |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, C[C@@H](OC)OC |
| Compound Name | Deacetyllanatoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.077557999999997 |
| Inchi | InChI=1S/C47H74O19/c1-20-38(52)28(49)14-34(59-20)66-43-22(3)61-35(16-31(43)63-36-15-30(39(53)21(2)60-36)64-44-42(56)41(55)40(54)32(18-48)65-44)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(51)58-19-23)29(50)17-47(27,46)57/h12,20-22,24-32,34-44,48-50,52-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,32-,34-,35-,36-,37+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)O)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all