Hunterioside
PubChem CID: 158353
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| Compound Synonyms | Hunterioside, 156431-08-2, 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid, (2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid, 3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid (2S-(2alpha,3beta,4beta(R*)))-, 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S-(2alpha,3beta,4beta(R*)))-, DTXSID20935446, 3-Ethenyl-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-[(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC(CC4CCCC5C6CCCCC6CC45)C3)C2)CC1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OCCOCOCCOCOCOC=CCC6C=C)))CCNCCcc6[nH]cc5cccc6)))))))))))))))C=O)O)))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CC(CC4NCCC5C6CCCCC6NC45)CCO3)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42N2O14 |
| Scaffold Graph Node Bond Level | C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCC(COC3CCCCO3)O2)O1 |
| Inchi Key | CTPVWRJHVRXFPI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | hunterioside |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CNC, CO, COC(C)OC, COC(C)OC1CCC(C(=O)O)=CO1, c[nH]c |
| Compound Name | Hunterioside |
| Exact Mass | 678.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.264 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H42N2O14/c1-2-13-16(9-19-22-15(7-8-33-19)14-5-3-4-6-18(14)34-22)17(29(42)43)11-44-30(13)48-32-28(41)26(39)24(37)21(47-32)12-45-31-27(40)25(38)23(36)20(10-35)46-31/h2-6,11,13,16,19-21,23-28,30-41H,1,7-10,12H2,(H,42,43) |
| Smiles | C=CC1C(C(=COC1OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C(=O)O)CC4C5=C(CCN4)C6=CC=CC=C6N5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788172362300