Marlignan E

Details

• Internal ID: dca35b5e-e180-49c5-92c6-98caea478b68
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,10S)-5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate
• SMILES (Canonical): CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OC(=O)C)O)OC)OC)OC)OC)O
• SMILES (Isomeric): C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OC(=O)C)O)OC)OC)OC)OC)O
• InChI: InChI=1S/C24H30O8/c1-11-8-14-9-16(26)21(28-4)23(30-6)18(14)19-15(20(12(11)2)32-13(3)25)10-17(27)22(29-5)24(19)31-7/h9-12,20,26-27H,8H2,1-7H3/t11-,12-,20+/m0/s1
• InChI Key: NUGNMKCLSNSPDK-JOOBJXAISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.10

Synonyms

• CHEMBL1096149
• (dihydroxy-tetramethoxy-dimethyl-[?]yl) acetate
• (5R,6S,7S)-3,10-Dihydroxy-1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-5-yl acetate

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	95.91%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.40%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	87.74%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.11%	95.89%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.29%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.07%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46832249
• LOTUS: LTS0080505
• wikiData: Q105185865