Summary
IMPPAT Phytochemical identifier: IMPHY001269
Phytochemical name: Powellin
Synonymous chemical names:powelline
External chemical identifiers:CID:443669
Chemical structure information
SMILES:
COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H](C=C4)OInChI:
InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1InChIKey:
VXTCKUJRGBGTEH-NCAQKEMTSA-NDeepSMILES:
COccCNCC[C@]c7ccc%11OCO5)))))))[C@H]5C[C@H]C=C6))OFunctional groups:
CC=CC, CN(C)C, CO, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Amaryllidaceae alkaloids
ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids
NP-Likeness score: 2.566
Chemical structure download