Summary

IMPPAT Phytochemical identifier: IMPHY004849

Phytochemical name: Crinasiatine

Synonymous chemical names:
crinasiatine, crinasiatine (phenanthridone)

External chemical identifiers:
CID:442851, ChEBI:3916

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC1COc2c(O1)cc1c(c2)c2ccccc2[nH]c1=O

InChI:
InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)

InChIKey:
XFYYJHYSDXQMAE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCCOccO6)cccc6)cccccc6[nH]c%10=O

Functional groups:
c=O, cO, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2c2cc3c(cc12)OC(Cc1ccccc1)CO3

Scaffold Graph/Node level:
OC1NC2CCCCC2C2CC3OCC(CC4CCCCC4)OC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCC(CC4CCCCC4)CC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.457

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Chemical structure download