Graecunin G
PubChem CID: 156784
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | GRAECUNIN G, 74350-31-5, 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, alpha-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-ylO-alpha-D-glucopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-, 2-(4,5-dihydroxy-6-methyl-2-((3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxyoxan-2-yl)methoxy)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID40995885, CHEBI:191590, Spirost-5-en-3-yl hexopyranosyl-(1->2)-6-deoxyhexopyranosyl-(1->6)hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))OCCC6O))O))C))))))CCC6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from the leaves of Trigonella foenum-graecum (fenugreek). Graecunin G is found in herbs and spices and fenugreek. |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OCC2CCCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H72O17 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLTHDRYPLHEQEI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.638 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 2.133 |
| Synonyms | Graecunin G, graecunin g |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Graecunin G |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -5.328534800000005 |
| Inchi | InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| 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:cmaup_ingredients;fooddb_chem_all;npass_chem_all