Ajacusine
PubChem CID: 124201531
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| Compound Synonyms | Ajacusine, Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, 14-benzoate, (1beta,14alpha,16beta)-, 66731-39-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C2CCC3C4CC5C6(CCC(C)C7CCCCC7C7C(C)CCC7C)CCCC5(C4CC6)C(C2)C13)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@@]CC[C@H][C@]C8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)cccccc6)))))))))CC7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1C2CCC3C4CC5C6(COC(O)C7CCCCC7N7C(O)CCC7O)CCCC5(C(C2)C31)C4NC6)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,8R,9S,13S,16R,17R,18S)-4-benzoyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H52N2O11 |
| Scaffold Graph Node Bond Level | O=C(OC1C2CCC3C4CC5C6(COC(=O)c7ccccc7N7C(=O)CCC7=O)CCCC5(C(C2)C31)C4NC6)c1ccccc1 |
| Inchi Key | UTXPEZCSRQUREP-USXLYEPZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | ajacusine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O |
| Compound Name | Ajacusine |
| Exact Mass | 772.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.357 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 772.9 |
| 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 |
| Inchi | InChI=1S/C43H52N2O11/c1-6-44-21-40(22-55-38(49)25-14-10-11-15-28(25)45-31(46)18-23(2)36(45)47)17-16-30(53-4)42-27-19-26-29(52-3)20-41(50,43(51,39(42)44)35(54-5)34(40)42)32(27)33(26)56-37(48)24-12-8-7-9-13-24/h7-15,23,26-27,29-30,32-35,39,50-51H,6,16-22H2,1-5H3/t23-,26+,27+,29?,30+,32+,33-,34+,35-,39?,40-,41+,42-,43+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(CC([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O)O)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)C[C@@H](C9=O)C |
| 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 Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279