Ginsenoside C
PubChem CID: 6917976
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| Compound Synonyms | Ginsenoside Rb2, 11021-13-9, Ginsenoside C, NSC 308878, CHEBI:77152, Ginsenoside-Rb2, (20S)-ginsenoside Rb2, UNII-N219O0L31C, N219O0L31C, EINECS 234-251-4, MFCD00221755, NSC-308878, gingenoside C, GinsenosideRb2, beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-, (3beta,12beta)-20-((6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 20-(alpha-L-arabinopyranosyl-(1->2)-beta-D glucopyranosyloxy)-3beta-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)dammar-24-en-12beta-ol, 20-[alpha-L-arabinopyranosyl-(1->2)-beta-D glucopyranosyloxy]-3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol, Ginsenoside Rb2 (Standard), CHEMBL449303, HY-N0040R, NODILNFGTFIURN-GZPRDHCNSA-N, GLXC-13018, HY-N0040, BDBM50450908, Ginsenoside Rb2, analytical standard, s9079, AKOS037514668, CCG-270635, CS-3830, DB06748, OG09287, NCGC00485981-01, 1ST40135, AC-34662, AS-56619, NS00066774, Q27891169, GINSENOSIDE RB2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG), (3b,12b)-20-[(6-O-a-L-Arabinopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-(b-D-glucopyranosyl)-b-D-glucopyranos ide, Ginsenoside C, (3beta,12beta)-20-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-((6-O-.ALPHA.-L-ARABINOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-, 20-((6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 234-251-4, beta-D-GLUCOPYRANOSIDE, (3beta,12beta)-20-((6-O-alpha-L-ARABINOPYRANOSYL-beta-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-beta-D-GLUCOPYRANOSYL-, GINSENOSIDE RB2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Uniprot Id | Q96EB6, Q9Y478 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H90O22 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NODILNFGTFIURN-GZPRDHCNSA-N |
| Fcsp3 | 0.9622641509433962 |
| Logs | -2.809 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.636 |
| Synonyms | ginsenoside rb2 |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Ginsenoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1079.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.755742200000005 |
| Inchi | InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C |
| Nring | 8.0 |
| 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 Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all