Summary

IMPPAT Phytochemical identifier: IMPHY011290

Phytochemical name: (17R,18R,21R,22S)-reticulation-1

Synonymous chemical names:
reticulatain-2

External chemical identifiers:
CID:11376806, ChEMBL:CHEMBL2269126, ZINC:ZINC000042806522

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O

InChI:
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1

InChIKey:
BDGWQMLWIGDEKO-WAEODVKJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCCCC1CCCC1

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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: 1.568

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Chemical structure download