Lycaconitine
PubChem CID: 441745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lycaconitine, CHEBI:6587, CHEMBL451640, C08696, 25867-19-0, [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate, DTXSID00948756, CHEBI:564014, FL74374, NS00094350, Q27107253, (20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CCC5=O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | Q05941, P12390 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48N2O10 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O |
| Inchi Key | KFXVNXQXPRPLQA-CPIHIRBUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | lycaconitine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O |
| Compound Name | Lycaconitine |
| Exact Mass | 668.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.331 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Delphinium Vestitum (Plant) Rel Props:Reference:ISBN:9788185042138