Summary

IMPPAT Phytochemical identifier: IMPHY012481

Phytochemical name: Alkaloid D

Synonymous chemical names:
alkaloid d

External chemical identifiers:
CID:285344, SureChEMBL:SCHEMBL16252983

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Chemical structure information

SMILES:
COC12OC3CN4[C@@](C1)([C@@H]([C@@H]2O)c1c3cc2c(c1)OCO2)CCC4

InChI:
InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14?,15-,16+,17+,18?/m1/s1

InChIKey:
KYTDBKDWDOVRLJ-FQBRJNOBSA-N

DeepSMILES:
COCOCCN[C@@]C7)[C@@H][C@@H]8O))cc7cccc6)OCO5)))))))))CCC5

Functional groups:
CN(C)C, CO, COC(C)(C)OC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1C1CN4CCCC45CC(CC35)O1)OCO2

Scaffold Graph/Node level:
C1CN2CC3OC4CC(C5CC6OCOC6CC35)C2(C1)C4

Scaffold Graph level:
C1CC2CC3C4CC5CC(C3CC2C1)C1(CCCC1C4)C5

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Cephalotaxus alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Cephalotaxus alkaloids

NP-Likeness score: 1.221

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Chemical structure download