Summary

IMPPAT Phytochemical identifier: IMPHY013907

Phytochemical name: Stephanaberrine

Synonymous chemical names:
stephanaberrine

External chemical identifiers:
CID:184518

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Chemical structure information

SMILES:
CN1CCC23C41C[C@@H](O[C@]4(O)C(=O)CC2)c1c3cc2c(c1)OCO2

InChI:
InChI=1S/C18H19NO5/c1-19-5-4-16-3-2-15(20)18(21)17(16,19)8-14(24-18)10-6-12-13(7-11(10)16)23-9-22-12/h6-7,14,21H,2-5,8-9H2,1H3/t14-,16?,17?,18-/m1/s1

InChIKey:
CRHLDFQHFBGPOT-AGERRDQYSA-N

DeepSMILES:
CNCCCC5C[C@@H]O[C@]5O)C=O)CC9)))))cc6cccc6)OCO5

Functional groups:
CC(=O)[C@@](C)(O)OC, CN(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CCNC24CC(OC14)c1cc2c(cc13)OCO2

Scaffold Graph/Node level:
OC1CCC23CCNC24CC(OC14)C1CC2OCOC2CC13

Scaffold Graph level:
CC1CCC23CCCC24CC(CC14)C1CC2CCCC2CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 2.616

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Chemical structure download