Compound Identification
SMILES
COC1=CC(C[C@@H]2COC[C@H]2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC
InChIKey
InChIKey=VJMJISPSGHVBBU-IAGOWNOFSA-N
Formula
C22H26O6
Mass
386.444
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lignans, neolignans and related compounds
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Class
Furanoid lignans
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Subclass
Tetrahydrofuran lignans
- Level 5 9,9'-epoxylignans
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Subclass
Tetrahydrofuran lignans
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Class
Furanoid lignans
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Superclass
Lignans, neolignans and related compounds
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Furanoid lignans
Subclass
Tetrahydrofuran lignans
Intermediate Tree Nodes
Not available
Direct Parent
9,9'-epoxylignans
Alternative Parents
Benzodioxoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
9,9p-epoxylignan - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Organoheterocyclic compound - Ether - Dialkyl ether - Oxacycle - Acetal - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).
External Descriptors
CHEBI:3222 :
benzodioxoles - methoxybenzene - cyclic acetal - lignan
KEGG (C10547) :
Lignans