D-Glucopyranosiduronic acid, (3beta,16alpha)-28-((3-O-D-glucopyranosyl-2-O-(3-(4-(D-glucopyranosyloxy)phenyl)-1-oxopropyl)-D-xylopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-3-yl
PubChem CID: 14827942
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 134361-75-4, Tragopogonsaponin O, D-Glucopyranosiduronic acid, (3beta,16alpha)-28-((3-O-D-glucopyranosyl-2-O-(3-(4-(D-glucopyranosyloxy)phenyl)-1-oxopropyl)-D-xylopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-3-yl, D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-[4-(D-glucopyranosyloxy)phenyl]-1-oxopropyl]-D-xylopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl, DTXSID301099152, D-Glucopyranosiduronic acid, (3I(2),16I+/-)-28-[[3-O-D-glucopyranosyl-2-O-[3-[4-(D-glucopyranosyloxy)phenyl]-1-oxopropyl]-D-xylopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 418.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)CC1C(CC2CCCCC2)CCCC1CC(C)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCO)COCC6OC=O)CCcccccc6))OCOCCO))CCC6O))O))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 | 88.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin P is found in green vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2CCCCO2)CC1)OC1C(OC2CCCCO2)CCOC1OC(O)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| 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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]oxan-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 | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H92O26 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | QWZSYOUUCSCLRQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Synonyms | Piperidine, 4-(p-anilinoanilino)-2,2,6,6-tetramethyl-, Tragopogonsaponin P, 3,4,5-Trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]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 o |
| 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, cOC(C)OC |
| Compound Name | D-Glucopyranosiduronic acid, (3beta,16alpha)-28-((3-O-D-glucopyranosyl-2-O-(3-(4-(D-glucopyranosyloxy)phenyl)-1-oxopropyl)-D-xylopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-3-yl |
| Kingdom | Organic compounds |
| Exact Mass | 1252.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1252.59 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1253.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78) |
| 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)OC1C(C(C(C(O1)CO)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Reference:ISBN:9788172363093