(1S,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID: 1549035
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| 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@@]O)CO))C=O)OCC=CCN[C@@H]5[C@@H]OC%15=O)))CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO6 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | BCJMNZRQJAVDLD-RYPQGOORSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | usaramine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | (1S,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Exact Mass | 351.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.4 |
| 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/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m0/s1 |
| Smiles | C/C=C/1\C[C@@H]([C@](C(=O)OCC2=CCN3[C@@H]2[C@H](CC3)OC1=O)(CO)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Crotalaria Incana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
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