Marlignan G

Details

• Internal ID: 221fe937-53f0-4373-9d07-d07f92270d66
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyl-8-phenylmethoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
• SMILES (Canonical): CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OCC4=CC=CC=C4)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)OCC4=CC=CC=C4)O)OC)OC)OC)OC)O
• InChI: InChI=1S/C29H34O7/c1-16-12-19-13-21(30)26(32-3)28(34-5)23(19)24-20(14-22(31)27(33-4)29(24)35-6)25(17(16)2)36-15-18-10-8-7-9-11-18/h7-11,13-14,16-17,25,30-31H,12,15H2,1-6H3/t16-,17-,25+/m0/s1
• InChI Key: HNEIZJMWVBMZCE-XOWTYJCDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₇
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23045342 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 5.50

Synonyms

• CHEMBL1094873
• benzyloxy-tetramethoxy-dimethyl-[?]diol
• (5R,6S,7S)-5-(Benzyloxy)-1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol

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	98.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL2535	P11166	Glucose transporter	91.30%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.62%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.26%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL240	Q12809	HERG	88.29%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.85%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.51%	92.67%
CHEMBL217	P14416	Dopamine D2 receptor	80.73%	95.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.71%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.34%	99.15%

Plants that contains it

• Schisandra neglecta

Cross-Links

• PubChem: 46888562
• NPASS: NPC469630
• ChEMBL: CHEMBL1094873
• LOTUS: LTS0016891
• wikiData: Q105030827