Basic information
- CAS
17388-19-1- Standard SMILES
COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2- InChIKey
GLYPKDKODVRYGP-UHFFFAOYSA-O- Molecular formula
- C19H16NO4+
- Average molar mass
- 322.3 g/mol
- Monoisotopic mass
- 322.10793299
Overview
Berberrubine has been reported in Fibraurea chloroleuca, Berberis iliensis, and other organisms with data available.
Names & identifiers
- Preferred name
- Berberrubine
- IUPAC
- 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
- English name
- 10-Methoxy-5,6-dihydrobenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium-9-ol
- Molecular weight
- 0
Names & synonyms
Berberrubine17388-19-1BerberrubinBerolineZZT5GBZ8KEDTXSID90169675Benzo(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-olBenzo[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-olRefChem:326349DTXCID0092166
Show more names
10-Methoxy-5,6-dihydrobenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium-9-ol5,6-Dihydro-2,3-(methylenedioxy)-9-hydroxy-10-methoxydibenzo[a,g]quinolizinium9-hydroxy-10-methoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium
17-methoxy-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one9-Berberoline chloride9-Berberoline5,6-Dihydro-9-hydroxy-10-methoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinoliziniumMLS002472969SCHEMBL910779CHEMBL203135orb2893426
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 474
Physicochemical properties
- Melting point
- 255 · 255-259 °C
- InChI
- InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1
- InChIKey
- GLYPKDKODVRYGP-UHFFFAOYSA-O
- SMILES
- C12=CC3=C(C=C1CC[N+]1=C2C=C2C=CC(OC)=C(O)C2=C1)OCO3
- FDA UNII
- 5 GBZ8KE · ZZT5GBZ8KE
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers7 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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