(3S,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(2S,3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

Details

• Internal ID: 0d355645-6532-4570-855b-ace189e917aa
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
• IUPAC Name: (3S,4R,5S)-5-[4-hydroxy-3-[2-hydroxy-5-[(2S,3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
• SMILES (Canonical): COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CO3)(CC4=CC(=C(C=C4)O)OC)O)CO)OC)O)C5C(C(CO5)(CC6=CC(=C(C=C6)O)OC)O)CO
• SMILES (Isomeric): COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)[C@@H]3[C@H]([C@](CO3)(CC4=CC(=C(C=C4)O)OC)O)CO)OC)O)[C@@H]5[C@H]([C@](CO5)(CC6=CC(=C(C=C6)O)OC)O)CO
• InChI: InChI=1S/C40H46O14/c1-49-31-9-21(5-7-29(31)43)15-39(47)19-53-37(27(39)17-41)23-11-25(35(45)33(13-23)51-3)26-12-24(14-34(52-4)36(26)46)38-28(18-42)40(48,20-54-38)16-22-6-8-30(44)32(10-22)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3/t27-,28-,37-,38-,39-,40-/m1/s1
• InChI Key: JTVJZJDQKYSORU-LPUJSSOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₁₄
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.28875614 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 3.50

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	99.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.50%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.66%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.24%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.06%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.89%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.45%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.52%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.19%	98.75%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.87%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 14033811
• LOTUS: LTS0191002
• wikiData: Q105135029