Summary

IMPPAT Phytochemical identifier: IMPHY012497

Phytochemical name: Ancistrocladisine

Synonymous chemical names:
ancistrocladisine

External chemical identifiers:
CID:375958

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)N=C(c2c(c1c1c(C)cc(c2c1cccc2OC)OC)OC)C

InChI:
InChI=1S/C26H29NO4/c1-14-11-20(29-5)24-18(9-8-10-19(24)28-4)22(14)25-21(30-6)13-17-12-15(2)27-16(3)23(17)26(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m1/s1

InChIKey:
RYNWWOJXABDOHD-OAHLLOKOSA-N

DeepSMILES:
COcccC[C@@H]C)N=Cc6cc%10ccC)cccc6cccc6OC))))))))OC)))))))OC))))C

Functional groups:
cC(C)=NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCCc2ccc(-c3cccc4ccccc34)cc21

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2C1CCC2CCNCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCCC4CCCCC43)CCC2C1

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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: 1.329

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Chemical structure download