(3b,12b)-3-[(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 6-O-(b-D-glucopyranosyl)-b-D-glucopyranoside
PubChem CID: 6440398
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| Compound Synonyms | AKOS032948326, (3b,12b)-3-[(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 6-O-(b-D-glucopyranosyl)-b-D-glucopyranoside |
|---|---|
| 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 | CC/C=C/CC[C@]CCC[C@]C5[C@@H]O)CCC6CCC[C@]6C)CCCC6C)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)))))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))))))C)))))/C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(10R,12S,14R)-12-hydroxy-4,4,10,14-tetramethyl-17-[(E,2R)-6-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoct-5-en-2-yl]-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H90O22 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1 |
| Inchi Key | SNPYJWZTTUVUIS-SPVOOGFZSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | ginsenoside rb3 |
| Functional Groups | C/C=C(/C)C, CO, CO[C@@H](C)OC |
| Compound Name | (3b,12b)-3-[(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 6-O-(b-D-glucopyranosyl)-b-D-glucopyranoside |
| 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 | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3/b23-10+/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-,49-,51+,52+,53+/m0/s1 |
| Smiles | CC/C(=C/CC[C@](C)(C1CC[C@]2(C1[C@H](CC3C2CCC4[C@@]3(CCC(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)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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461