Summary

IMPPAT Phytochemical identifier: IMPHY001485

Phytochemical name: Actinodaphnine

Synonymous chemical names:
(+)-actinodaphnine, actinodaphine, actinodaphnine

External chemical identifiers:
CID:160502, ChEMBL:CHEMBL518088, ChEBI:2444, ZINC:ZINC000000898358, FDASRS:227M8EVC3T, SureChEMBL:SCHEMBL2450424

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Chemical structure information

SMILES:
COc1cc2-c3c4OCOc4cc4c3[C@H](Cc2cc1O)NCC4

InChI:
InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1

InChIKey:
VYJUHRAQPIBWNV-LBPRGKRZSA-N

DeepSMILES:
COccc-ccOCOc5ccc9[C@H]Cc%13cc%17O)))))NCC6

Functional groups:
CNC, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.091

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Chemical structure download