Summary

IMPPAT Phytochemical identifier: IMPHY003363

Phytochemical name: 1-O-Methylpakistanine

Synonymous chemical names:
1 - o - methyl pakistanine, 1-o-methylpakistanine

External chemical identifiers:
CID:181478, ZINC:ZINC000005706950, FDASRS:1MY76OWIFF

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Chemical structure information

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

InChI:
InChI=1S/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1

InChIKey:
XMPDJTPBQGEPGK-XZWHSSHBSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@H]6Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cOC))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: 1.062

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Chemical structure download