Summary

IMPPAT Phytochemical identifier: IMPHY000924

Phytochemical name: Anthranoyllycoctonine

Synonymous chemical names:
anthranoyllycoctonine, inuline

External chemical identifiers:
CID:441708, ChEMBL:CHEMBL451362, ChEBI:2759

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Chemical structure information

SMILES:
CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N

InChI:
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1

InChIKey:
NNDHDYDFEDRMGH-CAEIVAEBSA-N

DeepSMILES:
CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.915

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Chemical structure download