Sauriol A

Details

• Internal ID: 4f9de898-4bb8-4ab7-8abc-a8444cb44300
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 5-[(2R,3R)-4-(3,4-dihydroxy-5-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol
• SMILES (Canonical): CC(CC1=CC(=C(C(=C1)OC)O)O)C(C)CC2=CC(=C(C(=C2)OC)O)O
• SMILES (Isomeric): C[C@H](CC1=CC(=C(C(=C1)OC)O)O)[C@H](C)CC2=CC(=C(C(=C2)OC)O)O
• InChI: InChI=1S/C20H26O6/c1-11(5-13-7-15(21)19(23)17(9-13)25-3)12(2)6-14-8-16(22)20(24)18(10-14)26-4/h7-12,21-24H,5-6H2,1-4H3/t11-,12-/m1/s1
• InChI Key: OZDNCPZBUBDALE-VXGBXAGGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 4.20

Synonyms

• 5-[(2R,3R)-4-(3,4-dihydroxy-5-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	90.94%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.44%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.13%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.93%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.39%	92.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.80%	92.68%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.97%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.82%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL2535	P11166	Glucose transporter	82.06%	98.75%

Plants that contains it

• Micranthemum umbrosum
• Saururus cernuus

Cross-Links

• PubChem: 15965507
• LOTUS: LTS0053242
• wikiData: Q105203704