Summary

IMPPAT Phytochemical identifier: IMPHY005805

Phytochemical name: Pakistanamine

Synonymous chemical names:
pakistanamine

External chemical identifiers:
CID:193238

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)OC1=CC2(C=CC1=O)CC1c3c2c(OC)c(OC)cc3CCN1C)C

InChI:
InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3

InChIKey:
IAFYZOROUCWFHK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCNC6Ccccccc6))OC=CCC=CC6=O))))CCcc5cOC))cOC))cc6CCN%10C))))))))))))))))))))))C

Functional groups:
CN(C)C, cOC, cOC1=CCC=CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1Oc1ccc(CC3NCCc4ccccc43)cc1)CC1NCCc3cccc2c31

Scaffold Graph/Node level:
OC1CCC2(CC3NCCC4CCCC2C43)CC1OC1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
CC1CCC2(CC1CC1CCC(CC3CCCC4CCCCC43)CC1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Proaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.183

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Chemical structure download