Crotastriatine
PubChem CID: 101289784
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| Compound Synonyms | Crotastriatine, [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate, 11051-94-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC[C@@H]C)[C@@H]OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5 |
| Heavy Atom Count | 26.0 |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H25NO6 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | POAACKCBTJLFMK-GFXIYLJVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | crotastriatine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC=C(C)C, CN(C)C, COC(C)=O |
| Compound Name | Crotastriatine |
| Exact Mass | 363.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 363.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1 |
| Smiles | C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053