Crotaleschenine
PubChem CID: 21573658
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| Compound Synonyms | Crotaleschenine, 120154-95-2, (1R,4R,5S,6R,16R)-6-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, AKOS040736182, FS-6730, (1R,4R,5S,6R,16R)-6-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0(1)(3),(1)?]hexadec-10-ene-3,7-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@H][C@H]%14C))C))C)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,5S,6R,16R)-6-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPNKYNYIKKVVQB-RCJVZNENSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -1.996 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.32 |
| Synonyms | crotaleschenine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Crotaleschenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 309.36 |
| 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 |
| Esol | -2.0730444 |
| Inchi | InChI=1S/C16H23NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C |
| Nring | 3.0 |
| 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 Ambrosia Confertiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all