D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxopropyl]arabinopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl
PubChem CID: 14827928
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| Compound Synonyms | 134361-70-9, Tragopogonsaponin J, D-Glucopyranosiduronic acid, (3beta,16alpha)-28-((3-O-D-glucopyranosyl-2-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxopropyl)arabinopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-3-yl, D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxopropyl]arabinopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl, DTXSID501099322, D-Glucopyranosiduronic acid, (3I(2),16I+/-)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxopropyl]arabinopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCO)COCC6OC=O)CCcccccc6)OC)))O))))))))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC=O)O))CCC6O))O))O))))))))))))))))))))C)C)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 79.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin J is found in green vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2240.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H84O22 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | KGBRFKGPHZOVCQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Synonyms | Tragopogonsaponin J, 3,4,5-Trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylate, tragopogonsaponin j |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, COC(C)OC, COC(C)OC(C)=O, cO, cOC |
| Compound Name | D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxopropyl]arabinopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl |
| Kingdom | Organic compounds |
| Exact Mass | 1120.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1120.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1121.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)61/h9,11-12,21,28,30,32-36,38-46,48-50,58-61,63-68H,10,13-20,22-25H2,1-8H3,(H,69,70) |
| Smiles | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC(=C(C=C9)O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Reference:ISBN:9788172363093