Crotananine
PubChem CID: 156169
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| Compound Synonyms | Crotananine, 71295-28-8, (1R,17R)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, Crotanamine, DTXSID50991595, AKOS040734474, FS-6731, (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione,3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-3,4,5-trimethyl-, (14aR,14bR)-, NS00121593, (1R,17R)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0(1)?,(1)?]heptadec-11-ene-3,8-dione, 6-Hydroxy-3,4,5-trimethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-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 | CC1CCCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCC%15C))C))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,17R)-7-hydroxy-4,5,6-trimethyl-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 | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | GFXWTYYPYYHXDK-GLDVEYQJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | crotananine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Crotananine |
| Exact Mass | 323.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 323.4 |
| 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/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1 |
| Smiles | CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)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 Nana (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Umbellata (Plant) Rel Props:Reference:ISBN:9788185042084