Summary

IMPPAT Phytochemical identifier: IMPHY006783

Phytochemical name: Macrocarpal D

Synonymous chemical names:
macrocarpal d

External chemical identifiers:
CID:454460, ChEBI:175706, SureChEMBL:SCHEMBL96060

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Chemical structure information

SMILES:
O=Cc1c(O)c(c(c(c1O)C=O)O)C(C1(C)CCC2C1=CC(CCC2C)C(O)(C)C)CC(C)C

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

InChIKey:
VUKIJLQDSQXHDI-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cccc6O))C=O)))O))CCC)CCCC5=CCCCC7C))))CO)C)C)))))))))CCC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCCC1)CCC2Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CC2CCC3CCCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCCC32)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, Diterpenoids

NP Classifier Class: Pachydictyane diterpenoids, Phloroglucinol-terpene hybrids

NP-Likeness score: 2.02

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Chemical structure download