Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)-
PubChem CID: 169779
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| Compound Synonyms | 36506-81-7, Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)-, DTXSID30957811, 8,12-Dihydroxy-4-methyl-11,16-dioxo-13,19-didehydro-15,20-dihydrosenecionan-4-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CC2CCC3CCC(CCC(C)C1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCCC=C)CC)O)C=O)OCC=CC[N+]C5[C@H]OC%15=O)))CC5)))O))C |
| Heavy Atom Count | 26.0 |
| Scaffold Graph Node Level | CC1CCC(O)OC2CCN3CCC(COC(O)C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-4-ethyl-7,17-dihydroxy-7,14-dimethyl-6-methylidene-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H28NO6+ |
| Scaffold Graph Node Bond Level | C=C1CCC(=O)OC2CC[NH+]3CC=C(COC(=O)C1)C23 |
| Inchi Key | NJNQFHVIXUJHSN-FBHNOXKOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | emiline |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC1=CC[N+](C)(C)C1(C)O, CO, COC(C)=O |
| Compound Name | Crotalananium, 13,18-didehydro-14,19-dihydro-8,12-dihydroxy-4,14-dimethyl-, (8xi,12xi)- |
| Exact Mass | 366.192 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 366.192 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1 |
| Smiles | CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084; ISBN:9788185042145