Basic information
- CAS
7222-35-7- Standard SMILES
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@](C(C)OC(=O)C=C(C)C)(C1)[C@H]23- InChIKey
JJCJKGZUGDPHMN-RURBMAKNSA-N- Molecular formula
- C26H32N2O4
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.23620751
Overview
major fruit alkaloid from Alstonia venenata (Apocynaceae); shows monoamine oxidase inhibitory activity; used to treat mental disorders; structure
Names & identifiers
- Preferred name
- Echitovenidine
- IUPAC
- methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
- English name
- Echitovenidine
- Molecular formula
- C26H32N2O4
- Molecular weight
- 436.54
Names & synonyms
Echitovenidine7222-35-7RefChem:136245methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylateBRN 0946842Aspidospermidine-3-carboxylic acid, 2,3-didehydro-20-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (5-alpha,12-beta,19-alpha,20R)-SCHEMBL30046711DTXSID20992953DA-52800Methyl 20-[(3-methylbut-2-enoyl)oxy]-2,3-didehydroaspidospermidine-3-carboxylateMethyl 20-[(3-methylbut-2-enoyl)oxy]-12beta,19alpha-2,3-didehydroaspidospermidine-3-carboxylateAspidospermidine-3-carboxylic acid, 2,3-didehydro-20-[(3-methyl-1-oxo-2-butenyl)oxy]-, methyl ester, (5α,12R,19α,20R)-
Database identifiers
- CAS
7222-35-7- PubChem CID
- 23650
- DTXSID
DTXSID20992953
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 875
Physicochemical properties
- Melting point
- 162 · 162-163 °C
- Boiling point
- 560.881 · 560.881±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.252 · 1.252±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.505 · 8.505±0.60(predicted)
Chemistry & industry
Applications
DescriptionEchitovenidine is an alkaloid isolated from the fruits of Alstonia venenata. In vitro and in vivo studies revealed that echitovenidine has an inhibitory effect on monoamine oxidase.
UsesEchitovenidine is an alkaloid that can be isolated from Alstonia yunnanensis. Echitovenidine is an inhibitor of monoamine oxidase (MAO)[1].
Suppliers11 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海宾穗生物科技有限公司18301908279 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…