Lanatoside C
PubChem CID: 656630
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| Compound Synonyms | lanatoside C, 17575-22-3, Isolanid, Cedilanid, Allocor, Celadigal, Cetosanol, Isolanide, Lanimerck, Lanatosido C, Lanatigen C, Ceglunate, Celanid, Celanidum, Digilanogen C, Lanatosidum C, Digilanid C, Lanatosid C, Lanocide-C, Desacetyllanatoside, Lanatosidum C [INN-Latin], Lanatosido C [INN-Spanish], 5RR3JFZ771, Lanatoside c jp 17, Digilanogen C (TN), DTXSID7023198, NSC-7533, EINECS 241-546-1, MFCD00869432, LANATOSIDE C [MI], NSC 119991, NSC-119991, LANATOSIDE C [INN], LANATOSIDE C [JAN], Lanatoside C [INN:BAN:DCF:JAN:NF], LANATOSIDE C [MART.], LANATOSIDE C [WHO-DD], DTXCID403198, LANATOSIDE C JP 17 [JAN], DIGOXIN IMPURITY H [EP IMPURITY], Lanatosidum C (INN-Latin), Lanatosido C (INN-Spanish), LANATOSIDE C (MART.), LANATOSIDE-C, DIGOXIN IMPURITY H (EP IMPURITY), 3-((O beta-D-Glucopyranosyl-(1-4)-O-3beta-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide, 3.BETA.-((.BETA.-D-GLUCOPYRANOSYL-(1->4)-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE, 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)-, Lanatosid C [German], UNII-5RR3JFZ771, NCGC00094932-01, 3beta-(beta-D-Glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide, 3beta-[beta-D-Glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide, Lanatoside C (Standard), Lanatoside C, >=95%, Lanatoside C (JAN/INN), Isolanid, Digoxin impurity H, SCHEMBL44110, CHEMBL506569, HY-B1030R, C01AA06, BDBM430643, GLXC-10091, HMS3714C13, HY-B1030, Tox21_111361, s5554, AKOS030526106, CCG-220656, CS-4548, DB13467, OL09899, AS-35298, NS00025765, D01972, Q6482953, Z2681892181, Glycoside obtained from the leaves of Digitalis lanata Ehrh, (3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 241-546-1, 3-((O beta-D-glucopyranosyl-(1-4)-O-3 beta-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12 beta,14-dihydroxy-5 beta-card-20(22)-enolide, 3BETA-((BETA-D-GLUCOPYRANOSYL-(1->4)-3-O-ACETYL-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-12BETA,14-DIHYDROXY-5BETA-CARD-20(22)-ENOLIDE, 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)-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H]C[C@@H]6OC=O)C)))))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | n.a., P10828, P51450, Q16236, P84022, O75496, Q9NUW8, O75874, Q06710, Q9Y6L6, Q9NPD5, Q8WZA2, P10275 |
| Iupac Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT46, NPT1283 |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H76O20 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAYAGJDXJIDEKI-PTGWOZRBSA-N |
| Fcsp3 | 0.9183673469387756 |
| Logs | -4.255 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.376 |
| Synonyms | lanatoside c |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | Lanatoside C |
| 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 |
| Lipinski Rule Of 5 | False |
| Esol | -5.199887399999998 |
| 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/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)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 Aria Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cordyline Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Erysimum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phoenix Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Strychnos Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all