Summary

IMPPAT Phytochemical identifier: IMPHY014041

Phytochemical name: Floridanine

Synonymous chemical names:
floridanine

External chemical identifiers:
CID:5112322

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Chemical structure information

SMILES:
CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C

InChI:
InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3

InChIKey:
MPJBVZKNLCGQHF-UHFFFAOYSA-N

DeepSMILES:
CNCCCOC=O)CO)CCCC=O)OCC=CC%16))C%12=O))))))C)OC=O)C))))C)))CO)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC(=O)OC2CCNCC=C(CO1)C2=O

Scaffold Graph/Node level:
OC1CCCCC(O)OC2CCNCCC(CO1)C2O

Scaffold Graph level:
CC1CCCCC(C)CC2CCCCCC(CC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.859

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Chemical structure download