Trigofoenoside G
PubChem CID: 131752408
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| Compound Synonyms | Trigofoenoside G, DTXSID001099072, (3I(2),25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a4)]-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside, 94714-57-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 425.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCC(CC9CCCCC9)CC8CC8CCCCC8)C7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))CCC6OCOCCCC6O))O))O)))))))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 83.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from fenugreek seeds. Trigofoenoside G is found in herbs and spices and fenugreek. |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6OCC(OC7CCCCO7)CC6OC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H92O27 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4OCC(OC5CCCCO5)CC4OC4CCCCO4)O3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 |
| Inchi Key | BTKYWGCMCQREJD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Synonyms | Trigofoenoside G, trigofoenoside g |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Trigofoenoside G |
| Kingdom | Organic compounds |
| Exact Mass | 1196.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1196.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1197.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all