Summary

IMPPAT Phytochemical identifier: IMPHY007522

Phytochemical name: Lagunamine

Synonymous chemical names:
lagunamine

External chemical identifiers:
CID:14706138, ZINC:ZINC000238780466

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@H]([C@@H]1CCN2CC4)[C@@H](O)C)cccc3

InChI:
InChI=1S/C20H24N2O3/c1-11(23)15-12-7-9-22-10-8-20(18(15)22)13-5-3-4-6-14(13)21-17(20)16(12)19(24)25-2/h3-6,11-12,15,18,21,23H,7-10H2,1-2H3/t11-,12-,15-,18+,20+/m0/s1

InChIKey:
ZRLPIWDSOJCSDR-ADQWLHOYSA-N

DeepSMILES:
COC=O)C=CNcc[C@@]5[C@H][C@H][C@@H]9CCN6CC9))))))[C@@H]O)C)))))cccc6

Functional groups:
CN(C)C, CO, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCC1CC23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCN4CCC12C4C3

Scaffold Graph level:
C1CCC2C(C1)CC1CC3CCC4CCC12C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type, Strychnos type

NP-Likeness score: 1.677

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Chemical structure download