Summary

IMPPAT Phytochemical identifier: IMPHY014944

Phytochemical name: Isocrocandine

Synonymous chemical names:
isocrocandine

External chemical identifiers:
CID:134715000

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Chemical structure information

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

InChI:
InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,16+/m1/s1

InChIKey:
HUXORIJETCKEAL-LBHFADQZSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CCC(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: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.16

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Chemical structure download