Tragopogonsaponin R
PubChem CID: 14827950
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| Compound Synonyms | Tragopogonsaponin R, DTXSID201098820, 134361-77-6, D-Glucopyranosiduronic acid, (3I(2),16I+/-)-28-[[3-O-D-glucopyranosyl-2-O-[3-[4-(D-glucopyranosyloxy)-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 | 427.0 |
| 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)OC)))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 | 90.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin R 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 | 2570.0 |
| 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-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C63H94O27 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccc(OC2CCCCO2)cc1)OC1C(OC2CCCCO2)CCOC1OC(=O)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | HZIXJRZPQXXBJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 18.0 |
| State | Solid |
| Synonyms | Tragopogonsaponin R, 3,4,5-Trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)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 r |
| 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, cOC(C)OC |
| Compound Name | Tragopogonsaponin R |
| Kingdom | Organic compounds |
| Exact Mass | 1282.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1282.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1283.4 |
| 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/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79) |
| 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)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