Hygrophylline
PubChem CID: 90479014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hygrophylline, J6AYA4COFQ, UNII-J6AYA4COFQ, NSC 129152, HYGROPHYLLINE [MI], Platynecine, cyclic 5-ethylidene-2,4-dihydroxy-2,3-dimethylhexanedioate (ester), NSC-129152, 3573-82-8, Senecionan-11,16-dione, 1,2-dihydro-12,14-dihydroxy-, (1alpha,14alpha)-, 1.ALPHA.,14.ALPHA.)-1,2-DIHYDRO-12,14-DIHYDROXYSENECIONAN-11,16-DIONE, (1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE, 3-ETHYLIDENEDODECAHYDRO-4,6-DIHYDROXY-5,6-DIMETHYL-, (3Z,4R,5R,6R,9AS,14AR,14BR)-, (1R,4Z,5R,6R,7R,11S,17R)-4-ethylidene-5,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadecane-3,8-dione, (1R,4Z,5R,6R,7R,11S,17R)-4-ethylidene-5,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione, 4-ethylidene-5,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadecane-3,8-dione, 4-ethylidene-5,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione, Q27281263, 1ALPHA,14ALPHA)-1,2-DIHYDRO-12,14-DIHYDROXYSENECIONAN-11,16-DIONE, Platynecine, cyclic 5-ethylidene-2,4-dihydroxy-2,3-dimethylhexanedioate (ester) (8CI), Senecionan-11,16-dione, 1,2-dihydro-12,14-dihydroxy-, (1alpha,14alpha)-(9CI) |
|---|---|
| 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=O)O[C@@H]CCN[C@@H]5[C@H]CC5))COC=O)[C@][C@@H][C@H]%15O))C))C)O |
| 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 | 590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4Z,5R,6R,7R,11S,17R)-4-ethylidene-5,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO6 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2CCN3CCC(OC1=O)C23 |
| Inchi Key | FAFYHPIEFKLDSP-BBHGGYQYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hygrophylline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CN(C)C, CO, COC(C)=O |
| Compound Name | Hygrophylline |
| Exact Mass | 353.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H27NO6/c1-4-12-15(20)10(2)18(3,23)17(22)24-9-11-5-7-19-8-6-13(14(11)19)25-16(12)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/b12-4-/t10-,11-,13-,14-,15-,18-/m1/s1 |
| Smiles | C/C=C\1/[C@@H]([C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114