methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-7,8-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 21629955
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NCCcc6cO)ccc6))O)))))))C=O)C))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC(CC3NCCC4CCCCC43)CCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-7,8-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H35NO12 |
| Scaffold Graph Node Bond Level | C1=CC(CC2NCCc3ccccc32)CC(OC2CCCCO2)O1 |
| Inchi Key | XNYSLIQSJYSIDP-BCAAKZKISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | neoipecoside |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)N(C)C, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO |
| Compound Name | methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-7,8-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Exact Mass | 565.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.216 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 565.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H35NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-6,11,14-15,17,19,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,19-,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | CC(=O)N1CCC2=C([C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)C(=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145