Summary

IMPPAT Phytochemical identifier: IMPHY007794

Phytochemical name: Dehassiline

Synonymous chemical names:
dehassiline

External chemical identifiers:
CID:11823670, ZINC:ZINC000013434219

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Chemical structure information

SMILES:
COc1cc2CCN([C@H](c2cc1O)Cc1cc(O)ccc1OC)C

InChI:
InChI=1S/C19H23NO4/c1-20-7-6-12-10-19(24-3)17(22)11-15(12)16(20)9-13-8-14(21)4-5-18(13)23-2/h4-5,8,10-11,16,21-22H,6-7,9H2,1-3H3/t16-/m0/s1

InChIKey:
ICARUKWGNUMJJI-INIZCTEOSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))CcccO)ccc6OC))))))))))C

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.271

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Chemical structure download