Summary

IMPPAT Phytochemical identifier: IMPHY013304

Phytochemical name: Crotaleschenine

Synonymous chemical names:
crotaleschenine

External chemical identifiers:
CID:21573658, ZINC:ZINC000169648991, MolPort-046-153-839

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Chemical structure information

SMILES:
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O

InChI:
InChI=1S/C16H23NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16-/m1/s1

InChIKey:
QPNKYNYIKKVVQB-RCJVZNENSA-N

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

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: 2.736

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Chemical structure download