Summary

IMPPAT Phytochemical identifier: IMPHY006818

Phytochemical name: Ochotensine

Synonymous chemical names:
ochotensine

External chemical identifiers:
CID:442332, ChEBI:7718

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Chemical structure information

SMILES:
COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C

InChI:
InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1

InChIKey:
MDAWGFZRYVVBAS-NRFANRHFSA-N

DeepSMILES:
COcccccc6O)))CCN[C@]6CccC5=C))cccc6OCO5)))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(=C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3

Scaffold Graph/Node level:
CC1C2CCC3OCOC3C2CC12NCCC1CCCCC12

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.897

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Chemical structure download