Summary

IMPPAT Phytochemical identifier: IMPHY004351

Phytochemical name: Macrocarpal B

Synonymous chemical names:
macrocarpal b

External chemical identifiers:
CID:454458, ChEMBL:CHEMBL396848, ChEBI:175704, ZINC:ZINC000028882419, SureChEMBL:SCHEMBL96058, MolPort-035-706-251

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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)CC[C@@]2(C)O)CC(C)C

InChI:
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1

InChIKey:
IBLPTYJTKWQCDX-NGLILROZSA-N

DeepSMILES:
O=CccO)cccc6O))C=O)))O))[C@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CC[C@@]7C)O)))))))))))CCC)C

Functional groups:
CO, cC=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCC3CCCC4CC4C32)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCC3CCCC4CC4C32)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCC4CC4C32)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

NP Classifier Class: Aromadendrane sesquiterpenoids, Phloroglucinol-terpene hybrids

NP-Likeness score: 1.86

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Chemical structure download