Summary

IMPPAT Phytochemical identifier: IMPHY011380

Phytochemical name: Squamostatin B

Synonymous chemical names:
squamostatin b

Chemical structure information

SMILES:
CCCCCCC(CCC[C@H](C1CCC(O1)[C@@H](CC[C@H](C1CCC(O1)CCCCCCCCCC1=CC(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?/m1/s1

InChIKey:
HKIHGTSLUYNNHM-FDHXRHCCSA-N

DeepSMILES:
CCCCCCCCCC[C@H]CCCCO5)[C@@H]CC[C@H]CCCCO5)CCCCCCCCCC=CCOC5=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