Ginsenoside Ra2
PubChem CID: 100941543
Connections displayed (default: 10).
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| Compound Synonyms | Ginsenoside Ra2, 83459-42-1, DTXSID901317134, HY-N4260, MSK185094, AKOS040760423, DA-63763, MS-32052, CS-0032559 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 416.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@@H]O[C@H][C@@H][C@H]5O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC2OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| 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-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-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 | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H98O26 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC2OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEBIBJSWHIZNCA-BGPUAMRSSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -2.583 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.934 |
| Synonyms | ginsenoside ra2 |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Ginsenoside Ra2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.63 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1211.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.759455200000007 |
| Inchi | InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53-,55-,56+,57+,58-/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](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C |
| Nring | 9.0 |
| 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 Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all