Ajugacumbin F

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Basic information

CAS: 132922-44-2
Standard SMILES: C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CO)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
InChIKey: MIOANCGOVTTWSH-DONKYKGPSA-N
Molecular formula: C25H38O7
Average molar mass: 450.6 g/mol
Monoisotopic mass: 450.26175355

Overview

Ajugacumbin F is a triol, a carbobicyclic compound, a diterpene lactone, a butenolide and an enoate ester. It has a role as a plant metabolite.

Names & identifiers

Preferred name: Ajugacumbin F
IUPAC: [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate

Names & synonyms

Ajugacumbin F132922-44-2[(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoateCHEBI:69873[(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate((1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)octahydronaphthalen-4a(2H)-yl)methyl (2E)-2-methylbut-2-enoate((4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-(2-(5-oxo-2H-furan-3-yl)ethyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl)methyl (E)-2-methylbut-2-enoateRefChem:110336CHEMBL1813862Q27138214

Database identifiers

CAS: 132922-44-2
PubChem CID: 6442776
ChEMBL: CHEMBL1813862
ChEBI: CHEBI:69873
Nikkaji: J353.975J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 802

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Compound notes

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