Summary

IMPPAT Phytochemical identifier: IMPHY005073

Phytochemical name: Adiantifoline

Synonymous chemical names:
adiantifoline

External chemical identifiers:
CID:167937, ChEBI:2487, ZINC:ZINC000004098008

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)N(C)CCc4c(c(c3OC)OC)OC

InChI:
InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1

InChIKey:
UEKRHVIBSZVFQN-KYJUHHDHSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.046

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Chemical structure download