Gymnaconitine
PubChem CID: 6442091
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| Compound Synonyms | Gymnaconitine, 103956-41-8, Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-(3-(3,4-dimethoxyphenyl)-2-propenoate), (1alpha,14alpha(E),16beta)-, [11-ethyl-8,16-dihydroxy-6-methoxy-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 | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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))))))O |
| Heavy Atom Count | 43.0 |
| 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 | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [11-ethyl-8,16-dihydroxy-6-methoxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H47NO8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 |
| Inchi Key | OSGULNOCFPGGSK-CSKARUKUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | gymnaconitine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, c/C=C/C(=O)OC, cOC |
| Compound Name | Gymnaconitine |
| Exact Mass | 597.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.7 |
| 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 |
| Inchi | InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)12-11-27(36)34-21-14-20-25(42-5)16-33(38,22(31(34)35)15-26(32)34)29(21)30(20)43-28(37)10-8-19-7-9-23(40-3)24(13-19)41-4/h7-10,13,20-22,25-27,29-31,36,38H,6,11-12,14-18H2,1-5H3/b10-8+ |
| Smiles | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)/C=C/C7=CC(=C(C=C7)OC)OC)OC)O)O)COC |
| 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:9788185042114; ISBN:9788185042145