Summary

IMPPAT Phytochemical identifier: IMPHY012570

Phytochemical name: Macrocarpal C

Synonymous chemical names:
macrocarpal c

External chemical identifiers:
CID:454459, ChEMBL:CHEMBL466994, ChEBI:175636, ZINC:ZINC000031998249, SureChEMBL:SCHEMBL136282, MolPort-039-052-414

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Chemical structure information

SMILES:
O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C)CC(C)C

InChI:
InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1

InChIKey:
IEWHEHWXBLPFER-HUCVFKCKSA-N

DeepSMILES:
O=CccO)cccc6O))C=O)))O))[C@@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C)))))))))))CCC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C2C(Cc3ccccc3)CCC12

Scaffold Graph/Node level:
CC1CCC2CC2C2C(CC3CCCCC3)CCC12

Scaffold Graph level:
CC1CCC2CC2C2C(CC3CCCCC3)CCC12

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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

NP Classifier Class: Aromadendrane sesquiterpenoids, Phloroglucinol-terpene hybrids

NP-Likeness score: 2.115

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Chemical structure download