Methylgymnaconitine
PubChem CID: 6442092
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methylgymnaconitine, 103956-42-9, Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-, [11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COCCCCCCC6CCC5NC%11)CC))))CCC7CCC5OC=O)/C=C/cccccc6)OC)))OC)))))))))))CC7)OC)))))))O))))))OC |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H49NO8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLRWZOWXGYYWOQ-PKNBQFBNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7428571428571429 |
| Logs | -4.814 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.909 |
| Synonyms | methyl gymnaconitine, methylgymnaconitine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, c/C=C/C(=O)OC, cOC |
| Compound Name | Methylgymnaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 611.346 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 611.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.225520290909092 |
| Inchi | InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+ |
| Smiles | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)OC)COC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Gymnandrum (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all