Ginsenoside Rb1, malonyl
PubChem CID: 118987129
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| Compound Synonyms | Malonylginsenoside Rb1, Malonylginsenoside Rb(1), Ginsenoside Rb1, malonyl, 88140-34-5, beta-D-Glucopyranoside, (3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-(6-O-(carboxyacetyl)-beta-D-glucopyranosyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 421.0 |
| Hydrogen Bond Donor Count | 15.0 |
| 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]O[C@H]CO))[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]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 83.0 |
| 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 | 2240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6R)-6-[(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,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H94O26 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Inchi Key | NTYAVUNEPXGZQJ-LUSMHSHMSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | ginsenoside rb1, malonyl, malonyl ginsenoside rb1, malonylginsenoside rb1 |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Ginsenoside Rb1, malonyl |
| Exact Mass | 1194.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1194.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1195.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,54-,55+,56+,57-/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)COC(=O)CC(=O)O)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]([C@H](O8)CO)O)O)O)O)O)O)C |
| 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:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8069258