4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

Details

• Internal ID: 21c6c1c0-3ff0-4a69-a8a8-a468e98ff6d7
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: 4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
• SMILES (Canonical): CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC5=C(C=C4)OCO5)O)OC)C
• InChI: InChI=1S/C30H34O8/c1-16-17(2)30(38-29(16)20-6-9-22(31)25(13-20)33-4)21-8-11-24(26(14-21)34-5)37-18(3)28(32)19-7-10-23-27(12-19)36-15-35-23/h6-14,16-18,28-32H,15H2,1-5H3/t16-,17-,18-,28+,29+,30+/m1/s1
• InChI Key: DMGPHVNMUKHTQE-BDVHUIKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₈
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22536804 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.56%	89.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.18%	94.80%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.24%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	90.88%	88.48%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.51%	96.77%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	89.25%	96.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.47%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.76%	97.14%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.41%	82.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.23%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.37%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.71%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.92%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%

Plants that contains it

• Saururus chinensis

Cross-Links

• PubChem: 163006071
• LOTUS: LTS0097715
• wikiData: Q104985079