Summary

IMPPAT Phytochemical identifier: IMPHY015804

Phytochemical name: Macrocarpal H

Synonymous chemical names:
macrocarpal h

External chemical identifiers:
CID:10719242, ChEMBL:CHEMBL518509, ChEBI:175710, ZINC:ZINC000031494940, MolPort-035-706-258

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Chemical structure information

SMILES:
O=Cc1c(O)c([C@H]([C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(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/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1

InChIKey:
OOAOETHJYYAVCC-GNLPDQNGSA-N

DeepSMILES:
O=CccO)c[C@H][C@@H]CCC=C)[C@H][C@@]6C)CC[C@H]C6)CO)C)C)))))))))))CCC)C))))ccc6O))C=O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(Cc2ccccc2)C2CCCCC12

Scaffold Graph/Node level:
CC1CCC(CC2CCCCC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C2CCCCC12

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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

NP Classifier Class: Phloroglucinol-terpene hybrids

NP-Likeness score: 2.164

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Chemical structure download