Summary

IMPPAT Phytochemical identifier: IMPHY001413

Phytochemical name: Muricatetrocin A

Synonymous chemical names:
muricatetrocin a

External chemical identifiers:
CID:44560014, ChEMBL:CHEMBL450107

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Chemical structure information

SMILES:
CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?/m0/s1

InChIKey:
YPSCFXUHUJPNHJ-HSHIBWKVSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCO5)CCCCCCC[C@H]CC=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=C1CCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCC1CCCC1

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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: 2.204

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Chemical structure download