| Phytochemical Name : Isatidine |
| PCNDIDI0037 |
| Pubchem CID : 5281734 |
| Molecular formula: C18H25NO7 |
| Canonical SMILES : CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C |
Synonymes : ISATIDINE|Retrorsine N-oxide|15503-86-3|Retrorsine-N-oxide|(5R,6S,9a1R,14aR,Z)-3-Ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-2,7-dioxo-3,4,5,6,7,9,9a1,11,12,13,14,14a-dodecahydro-2H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide|[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-|CCRIS 4339|HSDB 3499|C18-H25-N-O7|BRN 0058804|12,18-Dihydroxysenecionan-11,16-dione 4-oxide|12,18-Dihydroxysenecionan-11,16-dione-4-oxide|CHEBI:5977|DTXSID4020747|trans-15-Ethylidene-12beta-hydroxy-12alpha-hydroxymethyl-13beta-methylsenec-1-enine-4-oxide|(3Z,5R,6S,14aR,14bR)-3-ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-3,4,5,6,9,11,13,14,14a,14b-decahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione 12-oxide|HY-116832|Retrorsine-N-oxide 100 microg/mL in Water|CS-0066628|Q27106956 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.350 |
| Log Po/w (XLOGP3) : 0.110 |
| Log Po/w (WLOGP) : -0.200 |
| Log Po/w (MLOGP) : -1.190 |
| Log Po/w (SILICOS-IT) : -2.510 |
| Consensus Log Po/w : -0.490 |