Summary

IMPPAT Phytochemical identifier: IMPHY003125

Phytochemical name: Thalfine

Synonymous chemical names:
thalfine

External chemical identifiers:
CID:3084484, ZINC:ZINC000085976800

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Chemical structure information

SMILES:
COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(Cc5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6ccn5)OC)cc4)OC

InChI:
InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(44-5)34(24)48-36-32-25(33(43-4)37-38(36)46-20-45-37)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1

InChIKey:
OSOKLEWJPLGVBW-NDEPHWFRSA-N

DeepSMILES:
COccc[C@@H]Ccccccc6)OccccCcccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9ccn%13))))OC))))))))))))cc6))))))))OC

Functional groups:
CN(C)C, c1cOCO1, cOC, cOc, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cc4c(c(c13)Oc1cccc3c1CCNC3C2)OCO4

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.827

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Chemical structure download