Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007576

Phytochemical name: Powellin

Synonymous chemical names:
powelline, Powelline

External chemical identifiers:
CID:CID_443669

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Chemical structure information

SMILES:
COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H](C=C4)O

InChI:
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/s1

InChIKey:
VXTCKUJRGBGTEH-NCAQKEMTSA-N

DeepSMILES:
COccCNCC[C@]c7ccc%11OCO5)))))))[C@H]5C[C@H]C=C6))O

Functional groups:
cOC, CN(C)C, c1cOCO1, CC=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire 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

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Chemical structure download