Summary

IMPPAT Phytochemical identifier: IMPHY011192

Phytochemical name: Squamostatin-A

Synonymous chemical names:
squamostatin a

External chemical identifiers:
CID:56683045, ChEMBL:CHEMBL1818440, ChEBI:68973, ZINC:ZINC000072114779

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Chemical structure information

SMILES:
CCCCCC[C@@H](CCC[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)O

InChI:
InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1

InChIKey:
HKIHGTSLUYNNHM-LIASLPPCSA-N

DeepSMILES:
CCCCCC[C@@H]CCC[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)))))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: 1.964

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Chemical structure download