Summary

IMPPAT Phytochemical identifier: IMPHY002196

Phytochemical name: Croalbidine

Synonymous chemical names:
croalbidine

External chemical identifiers:
CID:101297661, ZINC:ZINC000238762275

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Chemical structure information

SMILES:
O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O

InChI:
InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1

InChIKey:
CYVCLVKKOTUWRC-GCKHXLQISA-N

DeepSMILES:
O[C@H]CN[C@@H][C@@H]5COC=O)[C@]C)O)[C@][C@H]C=O)O[C@@H]%11CC%14)))))CC)C)))C)O

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: 2.469

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Chemical structure download