Summary

IMPPAT Phytochemical identifier: IMPHY004402

Phytochemical name: Murrayacine

Synonymous chemical names:
murrayacine

External chemical identifiers:
CID:5319962

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Chemical structure information

SMILES:
O=Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cccc1

InChI:
InChI=1S/C18H15NO2/c1-18(2)8-7-13-16-14(9-11(10-20)17(13)21-18)12-5-3-4-6-15(12)19-16/h3-10,19H,1-2H3

InChIKey:
UBTAPPWQYRWQOH-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6OCC)C)C=C6))))))[nH]cc5cccc6

Functional groups:
cC=CC, cC=O, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CCCOC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.97

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Chemical structure download