Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009266

Phytochemical name: Macrocarpal E

Synonymous chemical names:
macrocarpal e, Macrocarpal E

External chemical identifiers:
CID:CID_454461, ChEBI:CHEBI:175708, SureChEMBL:SCHEMBL96447

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Chemical structure information

SMILES:
O=Cc1c(O)c(C(C2CCC(C3=CC(CCC23C)C(O)(C)C)C)CC(C)C)c(c(c1O)C=O)O

InChI:
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3

InChIKey:
XJNGQIYBMXBCRU-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cCCCCCC=CCCCC%106C))))CO)C)C)))))C)))))CCC)C))))ccc6O))C=O)))O

Functional groups:
cC=O, cO, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(Cc3ccccc3)C2CCC1

Scaffold Graph/Node level:
C1CCC(CC2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Phloroglucinols, Sesquiterpenoids, Diterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids, Phloroglucinol-terpene hybrids, Prenyleudesmane diterpenoids

NP-Likeness score: 2.026

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Chemical structure download