Summary

IMPPAT Phytochemical identifier: IMPHY005761

Phytochemical name: Pakistanine

Synonymous chemical names:
pakistanine

External chemical identifiers:
CID:193239, ZINC:ZINC000141299142

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)Oc1cc2C[C@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC)C

InChI:
InChI=1S/C37H40N2O6/c1-38-12-10-22-16-32(42-3)33(43-4)20-26(22)28(38)14-21-6-8-25(9-7-21)45-31-18-24-15-29-35-23(11-13-39(29)2)17-34(44-5)37(41)36(35)27(24)19-30(31)40/h6-9,16-20,28-29,40-41H,10-15H2,1-5H3/t28-,29+/m0/s1

InChIKey:
PJBCPYBIOOFQBE-URLMMPGGSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@H]6Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1

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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: 1.126

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Chemical structure download