Benzoylmesaconine
PubChem CID: 24832659
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| Compound Synonyms | Benzoylmesaconine, 63238-67-5, Mesaconine 14-benzoate, 14-benzoylmesaconine, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, CHEMBL2062952, CHEBI:132630, FB73891, 1ST40291, AC-34000, DA-51030, NS00094336, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]nonadecan-4-yl benzoate, 3alpha,8,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14alpha-yl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@]CNC)C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC |
| Heavy Atom Count | 42.0 |
| 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 | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H43NO10 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PULWZCUZNRVAHT-IJNXHYLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7741935483870968 |
| Rotatable Bond Count | 8.0 |
| Synonyms | benzoylmesaconine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC |
| Compound Name | Benzoylmesaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 589.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 589.289 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 589.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.657942685714288 |
| Inchi | InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1 |
| Smiles | CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC |
| 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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all