Summary

IMPPAT Phytochemical identifier: IMPHY012375

Phytochemical name: Ancistrocline

Synonymous chemical names:
ancistrocline

External chemical identifiers:
CID:158203

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1C(C)N(C)C(C2)C)c1c(C)cc(c2c1cccc2OC)OC

InChI:
InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3

InChIKey:
DJKKAJMAHBJDCM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC)NC)CC6)C))))))ccC)cccc6cccc6OC))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2C1CCCC2CNCCC21

Scaffold Graph level:
C1CCC2C(C1)CCCC2C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Naphthylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: 1.486

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Chemical structure download