Kadangustin H

Details

• Internal ID: 32b32392-ec27-48ad-af06-bfedd222ae57
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 5-[4-(3,4-dimethoxyphenyl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol
• InChI: InChI=1S/C22H30O6/c1-13(9-15-7-8-18(25-3)19(10-15)26-4)14(2)21(24)16-11-17(23)22(28-6)20(12-16)27-5/h7-8,10-14,21,23-24H,9H2,1-6H3
• InChI Key: GODBAIBQKRVUNY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• CHEMBL458390

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	+	0.6847	68.47%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8944	89.44%
OATP1B3 inhibitior	+	0.8993	89.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5888	58.88%
P-glycoprotein inhibitior	+	0.6274	62.74%
P-glycoprotein substrate	-	0.6717	67.17%
CYP3A4 substrate	-	0.5187	51.87%
CYP2C9 substrate	+	0.5914	59.14%
CYP2D6 substrate	+	0.4706	47.06%
CYP3A4 inhibition	-	0.8034	80.34%
CYP2C9 inhibition	-	0.6517	65.17%
CYP2C19 inhibition	+	0.7669	76.69%
CYP2D6 inhibition	+	0.6201	62.01%
CYP1A2 inhibition	+	0.7632	76.32%
CYP2C8 inhibition	+	0.6858	68.58%
CYP inhibitory promiscuity	+	0.6531	65.31%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7250	72.50%
Carcinogenicity (trinary)	Non-required	0.6537	65.37%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.8806	88.06%
Skin irritation	-	0.7992	79.92%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7959	79.59%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8241	82.41%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.9190	91.90%
Acute Oral Toxicity (c)	III	0.6525	65.25%
Estrogen receptor binding	+	0.7516	75.16%
Androgen receptor binding	-	0.5585	55.85%
Thyroid receptor binding	+	0.6420	64.20%
Glucocorticoid receptor binding	+	0.6856	68.56%
Aromatase binding	+	0.6229	62.29%
PPAR gamma	+	0.6463	64.63%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	98.20%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	97.06%	90.20%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.45%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL2535	P11166	Glucose transporter	92.59%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.86%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.17%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.01%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.24%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.63%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	82.04%	95.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 24861901
• LOTUS: LTS0275466
• wikiData: Q105013744