Summary

IMPPAT Phytochemical identifier: IMPHY001957

Phytochemical name: Trichodesmine

Synonymous chemical names:
trichodesmine

External chemical identifiers:
CID:119040, ChEMBL:CHEMBL1573073, ZINC:ZINC000057268646, MolPort-002-507-203

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Chemical structure information

SMILES:
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C

InChI:
InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1

InChIKey:
SOODLZHDDSGRKL-FOOXYVKASA-N

DeepSMILES:
CC[C@H]C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@]%14C)O))C)O))))))))))))))C

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.392

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Chemical structure download