Crosemperine
PubChem CID: 169196
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| Compound Synonyms | Crosemperine, 30785-56-9, (13-alpha,14-alpha)-14,19-Dihydro-8,12-dihydroxy-4,19-dimethyl-11,15-dioxocrotalananium, Crotalananium, 14,19-dihydro-8,12-dihydroxy-4,19-dimethyl-11,15-dioxo-, (13-alpha,14-alpha)-, (1R,4R,5S,6R,13R,16S)-6,16-dihydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizinium, 3,4,5,6,8,10,12,13,13a,13b-decahydro-5,13b-dihydroxy-4,5,11-trimethyl-3-(1-methylethyl)-2,6-dioxo-, (3R,4S,5R,11R,13aR,13bS)-, (1R,4R,5S,6R,13R,16S)-6,16-dihydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azoniatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione, DTXSID60952990, KBA62071, AKOS040735104, 5,13b-Dihydroxy-4,5,11-trimethyl-2,6-dioxo-3-(propan-2-yl)-3,4,5,6,8,10,12,13,13a,13b-decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-11-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 | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@H]C=O)O[C@@H]CC[N@+][C@]5O)C=CC5))COC=O)[C@][C@H]%14C))C)O)))))))C))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,5S,6R,13R,16S)-6,16-dihydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H30NO6+ |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23 |
| Inchi Key | LCOIDUGPENFNRP-DMYWNUKNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | crosemperine |
| Esol Class | Soluble |
| Functional Groups | CC1=CC[N@+](C)(C)[C@]1(C)O, CO, COC(C)=O |
| Compound Name | Crosemperine |
| Exact Mass | 368.207 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 368.207 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C |
| 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 Crotalaria Burhia (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Verrucosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Walkeri (Plant) Rel Props:Reference:ISBN:9770972795006