[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate

Details

• Internal ID: 9b24d9b3-19ec-4f16-a76d-f49bee7caaad
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
• SMILES (Canonical): CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O
• SMILES (Isomeric): C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O)OC)O
• InChI: InChI=1S/C35H44O16/c1-35(44)14-24(19-10-11-47-33(28(19)35)51-34-32(43)31(42)30(41)26(16-37)50-34)49-27(39)9-5-17-4-8-21(23(12-17)46-3)48-25(15-36)29(40)18-6-7-20(38)22(13-18)45-2/h4-13,19,24-26,28-34,36-38,40-44H,14-16H2,1-3H3/b9-5+/t19-,24+,25-,26+,28+,29+,30+,31-,32+,33-,34-,35-/m0/s1
• InChI Key: JIVIWZFMKMYTDB-PBTQMVEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₆
• Molecular Weight: 720.70 g/mol
• Exact Mass: 720.26293531 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.88%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.70%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.83%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.69%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.90%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.17%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.62%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.60%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.81%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.63%	92.94%
CHEMBL2581	P07339	Cathepsin D	88.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.76%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.46%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.93%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.15%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.93%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.92%	97.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.06%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.29%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.02%	92.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.02%	82.50%
CHEMBL220	P22303	Acetylcholinesterase	80.65%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.30%	95.50%

Plants that contains it

• Buddleja davidii

Cross-Links

• PubChem: 163193079
• LOTUS: LTS0055387
• wikiData: Q105129371