Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006681

Phytochemical name: Cyclanoline

Synonymous chemical names:
cyclanoline(cissamine, cyclanoline, cissamine, cyclanoline chlorides, Cyclanoline

External chemical identifiers:
CID:CID_3082134, ChEBI:CHEBI:76923, ZINC:ZINC000255226625

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Chemical structure information

SMILES:
COc1cc2CC[N@@+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C

InChI:
InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1

InChIKey:
LKLWVKCEYSPQHL-KKSFZXQISA-O

DeepSMILES:
COcccCC[N@@+][C@H]c6cc%10O))))CccC6)cO)ccc6))OC))))))))C

Functional groups:
cOC, C[N@@+](C)(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 2.014

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Chemical structure download