Summary

IMPPAT Phytochemical identifier: IMPHY011325

Phytochemical name: (2S)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

Synonymous chemical names:
squamostatin e

External chemical identifiers:
CID:70685345, ChEMBL:CHEMBL2016769, ZINC:ZINC000084617801

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Chemical structure information

SMILES:
CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O

InChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34-,35-,36-/m0/s1

InChIKey:
VZEPVAAWZDUQLP-VTNWVGIRSA-N

DeepSMILES:
CCCCCCCCCC[C@H][C@@H]CC[C@H]O5)[C@@H]CC[C@H][C@@H]CC[C@H]O5)CCCCCCCCCC=C[C@@H]OC5=O)))C)))))))))))))))))O))))O))))))O

Functional groups:
CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.842

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Chemical structure download