(+)-Cularine
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Basic information
- CAS
479-39-0- Standard SMILES
COc1cc2c(cc1OC)Oc1c(OC)ccc3c1[C@H](C2)N(C)CC3- InChIKey
DTMXRZMJFCVJQS-AWEZNQCLSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.16270821
Overview
Cularine is an alkaloid.
Names & identifiers
- Preferred name
- (+)-Cularine
- IUPAC
- (10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
- English name
- cularine
- Molecular formula
- C20H23NO4
- Molecular weight
- 341.4
Names & synonyms
Cularine479-39-0(+)-CularineGHR9KA38RT1H-(1)Benzoxepino(2,3,4-ij)isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene(12aS)-6,9,10-Trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-(1)benzoxepino(2,3,4-ij)isoquinoline(10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo(8.7.1.03,8.014,18)octadeca-1(17),3,5,7,14(18),15-hexaene(12aS)-6,9,10-Trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-RefChem:128766UNII-GHR9KA38RT
Show more names
Cularine【C20 alkaloid】(12aS)-2,3,12,12a-Tetrahydro-6,9,10-trimethoxy-1-methyl-1H-[1]benzoxepino[2,3,4-ij]isoquinoline(12aS)-2,3,12,12aβ-Tetrahydro-6,9,10-trimethoxy-1-methyl-1H-[1]benzoxepino[2,3,4-ij]isoquinoline1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (12aS)-
CHEBI:3958orb1703575SCHEMBL27950685DTXSID80963962DTMXRZMJFCVJQS-AWEZNQCLSA-NAKOS040745685CS-0085113NS00094117
Database identifiers
- CAS
479-39-0- PubChem CID
- 94150
- DTXSID
DTXSID80963962- ChEBI
CHEBI:3958- UNII
- GHR9KA38RT
- Nikkaji
- J79.627A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 40.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Melting point
- 114 · 114-115 °C
- Boiling point
- 470.4 · 470.4±45.0 °C(Predicted)
- Density
- 1.178 · 1.178±0.06 g/cm3(Predicted)
- pka
- 7.69 · 7.69±0.20(Predicted)
- FDA UNII
- 9 KA38RT · GHR9KA38RT
Chemistry & industry
Applications
UsesCularine is a compound that relaxes guinea pig tracheal and human bronchial smooth muscle, inhibits contraction induced by a variety of contractile agents, and has nonspecific antispasmodic activity, and its activity is structure-related.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Cularine is an alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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