Ginsenoside Rg1
PubChem CID: 441923
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| Compound Synonyms | Ginsenoside RG1, 22427-39-0, Sanchinoside C1, Panaxoside A, Ginsenoside A2, Panaxoside Rg1, Sanchinoside Rg1, Ginsenoside g1, (20S)-ginsenoside Rg1, (3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside, UNII-PJ788634QY, CHEBI:67987, PJ788634QY, EINECS 244-989-9, MFCD00210293, ginsenoside-Rg1, (6)-beta-D-Glucopyranosyl-(20)-beta-D-glucopyranosyl-20S-protopanaxatriol, GINSENOSIDE RG1 (USP-RS), GINSENOSIDE RG1 [USP-RS], beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12-dihydroxy dammar-24-ene-6,20-diylbis-, beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12-dihydroxydammar-24-ene-6,20-diyl bis-, (3beta,alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl beta-D-glucopyranoside, RG1, Panaxoside A, Panaxoside Rg1, CHEMBL501637, GinsenosideRG1, Ginsenoside Rg1?, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, BIDD:ER0075, SCHEMBL19875635, DTXSID70945111, GINSENOSIDE RG1 [WHO-DD], YURJSTAIMNSZAE-HHNZYBFYSA-N, HMS3885M12, EX-A6784, HY-N0045, Ginsenoside Rg1, analytical standard, s3923, AKOS037514672, CCG-270492, CS-3832, DB06750, OG09289, NCGC00483065-01, 1ST40042, BS-16671, G0533, NS00073634, C08946, Q2276594, Ginsenoside Rg1, primary pharmaceutical reference standard, Ginsenoside Rg1, United States Pharmacopeia (USP) Reference Standard, (3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diylbis(beta-D-glucopyranoside), (6)-.BETA.-D-GLUCOPYRANOSYL-(20)-.BETA.-D-GLUCOPYRANOSYL-20S- PROTOPANAXATRIOL, GINSENOSIDE RG1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG), (2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-3A,3B,6,6,9A-PENTAMETHYL-1-[(2S)-6-METHYL-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEPT-5-EN-2-YL]-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, (3.BETA.,6.ALPHA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-ENE-6,20- DIYLBIS(.BETA.-D-GLUCOPYRANOSIDE), (3?,6?,12?)-3,12-Dihydroxydammar-24-ene-6,20-diylbis-?-D-glucopyranoside, Panaxoside A, Ginsenoside A2, Sanchinoside C1, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12- DIHYDROXY DAMMAR-24-ENE-6,20-DIYLBIS-, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12-DIHYDROXYDAMMAR-24-ENE-6,20-DIYL BIS-, 244-989-9, GINSENOSIDE RG1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4)CC32)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O14 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YURJSTAIMNSZAE-HHNZYBFYSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.121 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.42 |
| Synonyms | ginsenoside rg1, panaxoside a |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Ginsenoside Rg1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.828448800000004 |
| Inchi | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all