purpurea glycoside A
PubChem CID: 197989
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| Compound Synonyms | Purpurea glycoside A, Glucodigitoxin, Deacetyllanatoside A, Desacetyldigilanide A, Purpureaglykosid A [German], Lanatoside A, deacetyl-, Purpureaglykosid A, Desacetyl-lanatosid A, Desacetyl-lanatosid A [German], EINECS 243-374-2, 19855-40-4, BRN 0078127, 5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, Lanatoside A, deacetyl-(8CI), WJOCFXCSQDOQQR-MIKBVDKDSA-N, Purpurea glycoside A (Glucodigitoxin), NS00093793 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 8.0 |
| 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)CC[C@@H]5C=CC=O)OC5)))))))))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 | 65.0 |
| 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 | 1720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,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-hydroxy-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 | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O18 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CC(OC7CCCCO7)CCO6)C(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJOCFXCSQDOQQR-MIKBVDKDSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.671 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.662 |
| Synonyms | purpurea glycoside a, purpureaglycoside |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, C[C@@H](OC)OC |
| Compound Name | purpurea glycoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.343764199999996 |
| Inchi | InChI=1S/C47H74O18/c1-21-38(51)30(49)16-35(58-21)65-43-23(3)60-36(18-32(43)62-37-17-31(39(52)22(2)59-37)63-44-42(55)41(54)40(53)33(19-48)64-44)61-26-8-11-45(4)25(15-26)6-7-29-28(45)9-12-46(5)27(10-13-47(29,46)56)24-14-34(50)57-20-24/h14,21-23,25-33,35-44,48-49,51-56H,6-13,15-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,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(CC[C@@H]8C9=CC(=O)OC9)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