Notoginsenoside R2
PubChem CID: 21599925
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| Compound Synonyms | Notoginsenoside R2, 80418-25-3, (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, Ginsenoside Ng-R2, (2S,3R,4S,5R)-2-((2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S)-2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-6-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, Notoginsenoside R2 (Standard), CHEMBL3357162, HY-N0909R, CHEBI:176314, DTXSID701316154, HY-N0909, AKOS030526905, DA-76274, MS-31396, (2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-7,11-DIHYDROXY-1-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-5-YL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)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@]CCC=CC)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-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 | C41H70O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNIRVWPHRMMRQI-PGOMJGFXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.254 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.611 |
| Synonyms | notoginsenoside r2 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Notoginsenoside R2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 771.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.7460876000000045 |
| Inchi | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/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@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)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
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FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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