Celtisine
Basic information
- CAS
91106-25-1- Standard SMILES
COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3- InChIKey
VRFVDWALYCNYTM-LBPRGKRZSA-N- Molecular formula
- C18H19NO4
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.13140809
Overview
Celtisine has been reported in Sarcocapnos crassifolia and Sarcocapnos enneaphylla with data available.
Names & identifiers
- Preferred name
- Celtisine
- IUPAC
- (10S)-6-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene-5,17-diol
- English name
- celtisine
- Molecular formula
- C18H19NO4
- Molecular weight
- 313.35
Names & synonyms
Celtisine91106-25-1(10S)-6-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene-5,17-diol(10S)-6-methoxy-11-methyl-2-oxa-11-azatetracyclo(8.7.1.03,8.014,18)octadeca-1(17),3,5,7,14(18),15-hexaene-5,17-diolRefChem:124316CHEMBL452776DTXSID50919956BDBM50292460(12aS)-10-methoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol10-Methoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol1H-(1)Benzoxepino(2,3,4-ij)isoquinoline-6,9-diol, 2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (S)-(1S)-2,3,12,12a-Tetrahydro-10-methoxy-1-methyl-1H-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol
Show more names
[12aS,(+)]-1,2,3,12aβ-Tetrahydro-10-methoxy-1-methyl-12H-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol
Database identifiers
- CAS
91106-25-1- PubChem CID
- 146299
- DTXSID
DTXSID50919956- ChEMBL
CHEMBL452776- Nikkaji
- J391.710J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Melting point
- 158 · 158-160 °C(Solvent: Ethanol)
- Boiling point
- 489.777 · 489.777±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.314 · 1.314±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.491 · 9.491±0.20(predicted)
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Compound notes
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