Kadangustin I

Details

• Internal ID: 34fc9237-c13a-42dd-8048-a1b6bc6d8698
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 5-[1-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
• SMILES (Canonical): CC(CC1=CC2=C(C(=C1)OC)OCO2)C(C)C(C3=CC(=C(C(=C3)OC)OC)O)O
• SMILES (Isomeric): CC(CC1=CC2=C(C(=C1)OC)OCO2)C(C)C(C3=CC(=C(C(=C3)OC)OC)O)O
• InChI: InChI=1S/C22H28O7/c1-12(6-14-7-17(25-3)22-19(8-14)28-11-29-22)13(2)20(24)15-9-16(23)21(27-5)18(10-15)26-4/h7-10,12-13,20,23-24H,6,11H2,1-5H3
• InChI Key: QTIKNRHPPGSKAY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 4.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.26%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.33%	96.77%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.89%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.58%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	89.00%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.62%	89.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.74%	89.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.12%	92.68%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.84%	82.67%
CHEMBL2535	P11166	Glucose transporter	85.20%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.01%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.86%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.30%	96.00%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 24861902
• LOTUS: LTS0120954
• wikiData: Q105227737