Summary

IMPPAT Phytochemical identifier: IMPHY001117

Phytochemical name: Uskudaramine

Synonymous chemical names:
uskudaramine

External chemical identifiers:
CID:102274097, ZINC:ZINC000238769257

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2c(c1O)c1cc(ccc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)N(C)CCc4c(c(c3OC)OC)OC

InChI:
InChI=1S/C39H44N2O8/c1-40-12-10-21-16-31(45-3)30(43)18-23(21)27(40)15-20-8-9-29(42)26(14-20)33-24-17-28-34-22(11-13-41(28)2)37(47-5)39(49-7)38(48-6)35(34)25(24)19-32(46-4)36(33)44/h8-9,14,16,18-19,27-28,42-44H,10-13,15,17H2,1-7H3/t27-,28-/m0/s1

InChIKey:
HELOFLQDAYUREM-NSOVKSMOSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10O))cccccc6O))))C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))NC)CCc6ccc%10OC)))OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(-c2cccc3c2CC2NCCc4cccc-3c42)c1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCCC(C2CCCC3C2CC2NCCC4CCCC3C42)C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCCC(C2CCCC3C2CC2CCCC4CCCC3C42)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

NP-Likeness score: 1.32

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Chemical structure download