| Phytochemical Name : Berberrubine |
| PCNDIDB0048 |
| Pubchem CID : 72704 |
| Molecular formula: C19H16NO4+ |
| Canonical SMILES : COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O |
Synonymes : Berberrubine|17388-19-1|Berberrubin|Beroline|9-Berberoline|Chileninone|Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-|Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-|17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol|ZZT5GBZ8KE|MLS002472969|SCHEMBL910779|CHEMBL203135|C19H16NO4|DTXSID90169675|AKOS037514567|6847-93-4 (INNER SALT)|NCI60_042148|SMR001397076|10-Methoxy-5,6-dihydrobenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium-9-ol|5,6-Dihydro-9-hydroxy-10-methoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium|Benzo[g]benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-|Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : -0.040 |
| Log Po/w (XLOGP3) : 3.290 |
| Log Po/w (WLOGP) : 2.790 |
| Log Po/w (MLOGP) : 1.960 |
| Log Po/w (SILICOS-IT) : 3.210 |
| Consensus Log Po/w : 2.240 |