Summary

IMPPAT Phytochemical identifier: IMPHY011432

Phytochemical name: Isoancistrocladine

Synonymous chemical names:
isoancistrocladine

External chemical identifiers:
CID:12306781, ChEMBL:CHEMBL3827877

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1[C@@H](C)N[C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC

InChI:
InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1

InChIKey:
XUFOYASAFNKRRE-LSDHHAIUSA-N

DeepSMILES:
COcccO)ccc6[C@@H]C)N[C@H]C6)C))))))ccC)cccc6cccc6OC))))))))OC

Functional groups:
CNC, 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 Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.664

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Chemical structure download