Pseudoaconitine
PubChem CID: 90478913
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| Compound Synonyms | Acraconitine, Nepaline, Nepaul aconitine, Pseudaconitine, Pseudoaconitine, Feraconitne, Nepal aconitine, 127-29-7, English aconitine, 8-ACETYL LUDACONITINE, Feraconitine, UNII-5483BY72RT, 5483BY72RT, BRN 0075720, PSEUDOACONITINE [MI], DTXSID90894011, 5-21-06-00309 (Beilstein Handbook Reference), [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate, Aconitane-3,8,13,14-tetrol, 20-ethy-4-(methoxymethyl)-1,6,16-trimethoxy, 8-acetate, 14-(3,4-dimethoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-, ACONITANE-3,8,13,14-TETROL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(3,4-DIMETHOXYBENZOATE), (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA.,16.BETA.)-, DTXCID401324055, Q27261185, ACONITANE-3,8,13,14-TETROL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(3,4-DIMETHOXYBENZOATE), (1ALPHA,3ALPHA,6ALPHA,14ALPHA,16BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H51NO12 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVPYMQHYESYLIR-HZKWNRCISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.715 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.757 |
| Synonyms | feraconitine, pseudaconitine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC, cOC |
| Compound Name | Pseudoaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 689.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 689.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 689.8 |
| 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 |
| Esol | -4.099066044897961 |
| Inchi | InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)O)COC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
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