Isopregomisin

Details

• Internal ID: 5407c851-d47a-4bef-b5f4-624a026d6fc3
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol
• SMILES (Canonical): CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
• SMILES (Isomeric): CC(CC1=CC(=C(C(=C1)OC)O)OC)C(C)CC2=CC(=C(C(=C2)OC)O)OC
• InChI: InChI=1S/C22H30O6/c1-13(7-15-9-17(25-3)21(23)18(10-15)26-4)14(2)8-16-11-19(27-5)22(24)20(12-16)28-6/h9-14,23-24H,7-8H2,1-6H3
• InChI Key: IBXZKLJADNJZFN-UHFFFAOYSA-N
• Popularity: 0 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: 4.90
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.7662	76.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8125	81.25%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8009	80.09%
OATP1B3 inhibitior	+	0.8509	85.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5521	55.21%
P-glycoprotein inhibitior	+	0.7198	71.98%
P-glycoprotein substrate	-	0.8251	82.51%
CYP3A4 substrate	-	0.6786	67.86%
CYP2C9 substrate	+	0.5965	59.65%
CYP2D6 substrate	+	0.4548	45.48%
CYP3A4 inhibition	-	0.7381	73.81%
CYP2C9 inhibition	-	0.7109	71.09%
CYP2C19 inhibition	+	0.6535	65.35%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.7132	71.32%
CYP2C8 inhibition	-	0.7212	72.12%
CYP inhibitory promiscuity	+	0.5263	52.63%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7550	75.50%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.6227	62.27%
Skin irritation	-	0.8283	82.83%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8327	83.27%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.7855	78.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8024	80.24%
Acute Oral Toxicity (c)	III	0.7169	71.69%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7101	71.01%
Glucocorticoid receptor binding	+	0.7366	73.66%
Aromatase binding	+	0.6927	69.27%
PPAR gamma	+	0.7767	77.67%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5349	53.49%
Fish aquatic toxicity	+	0.9946	99.46%

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	97.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.10%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.51%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.42%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.30%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.57%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.55%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.28%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.52%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 5320703
• NPASS: NPC2969