(2S,3R,4S,5S,6R)-2-[[(4bR,5S,9bR,10S)-1,6-dihydroxy-5,10-bis(4-hydroxyphenyl)-4b,9b-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dihydroindeno[2,1-a]inden-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e46e7234-2b7b-4442-86a2-ec620324c77a
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(4bR,5S,9bR,10S)-1,6-dihydroxy-5,10-bis(4-hydroxyphenyl)-4b,9b-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dihydroindeno[2,1-a]inden-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC12C(C3=C(C1(C(C4=C2C=C(C=C4O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)C)C=C(C=C3O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O
• SMILES (Isomeric): C[C@]12[C@@H](C3=C([C@]1([C@@H](C4=C2C=C(C=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)C)C=C(C=C3O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C8=CC=C(C=C8)O
• InChI: InChI=1S/C42H46O16/c1-41-23-11-21(55-39-37(53)35(51)33(49)27(15-43)57-39)13-25(47)29(23)32(18-5-9-20(46)10-6-18)42(41,2)24-12-22(56-40-38(54)36(52)34(50)28(16-44)58-40)14-26(48)30(24)31(41)17-3-7-19(45)8-4-17/h3-14,27-28,31-40,43-54H,15-16H2,1-2H3/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+/m1/s1
• InChI Key: HEQJMQFXGQTBFK-XOKSSIBGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₁₆
• Molecular Weight: 806.80 g/mol
• Exact Mass: 806.27858538 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 2.00

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	99.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.32%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.35%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.89%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.42%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.28%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.73%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.96%	99.15%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.77%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.45%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.42%	91.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.89%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.85%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.06%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.53%	85.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.09%	86.92%

Plants that contains it

• Carex distachya

Cross-Links

• PubChem: 163092287
• LOTUS: LTS0080558
• wikiData: Q105026991