(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	dee2df6b-1776-4b85-aeb4-55b6e703279b
Taxonomy	Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name	(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
SMILES (Canonical)	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
InChI	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
InChI Key	JLJAVUZBHSLLJL-WJWAULOUSA-N
Popularity	18 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₈O₅
Molecular Weight	372.50 g/mol
Exact Mass	372.19367399 g/mol
Topological Polar Surface Area (TPSA)	46.20 Å²
XlogP	4.40

Synonyms

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10569-12-7

CHEMBL56917

(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan

Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (all-S)-

Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, [2S-(2.alpha.,3.beta.,4.alpha.,5.beta.)]-

BDBM50021522

AKOS040762657

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.48%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.99%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.95%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.33%	94.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.28%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.98%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.50%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.92%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.83%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.51%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.23%	96.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Bretschneidera sinensis

Pseudobrickellia brasiliensis

Rhododendron latoucheae