Ocoteine
Basic information
- CAS
3246-21-7- Standard SMILES
COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1[C@H](C2)N(C)CC4)OCO3- InChIKey
XEZKWYLHAOYOCL-AWEZNQCLSA-N- Molecular formula
- C21H23NO5
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.15762283
Overview
Ocoteine has been reported in Ocotea puberula, Thalictrum isopyroides, and other organisms with data available.
Names & identifiers
- Preferred name
- Ocoteine
- IUPAC
- (12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
- English name
- ocoteine
- Molecular formula
- C21H23NO5
- Molecular weight
- 369.41102
Names & synonyms
Ocoteine73791-37-4(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14,16,18-hexaeneRefChem:167532Talicmine1,2-Methylenedioxy-3,9,10-trimethoxyaporphineAPORPHINE, 1,2-METHYLENEDIOXY-3,9,10-TRIMETHOXY-CHEMBL443099SCHEMBL30387371AE-508/21135050
Database identifiers
- CAS
3246-21-7、73791-37-4- PubChem CID
- 52499
- ChEMBL
CHEMBL443099- Nikkaji
- J20.723C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 547
Chemistry & industry
Applications
DescriptionOcoteine is an alpha 1-adrenoceptor antagonist.
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Related reactions
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Compound notes
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