3'-Hydroxy-4'-methoxy-4'-dehydroxynyasol

Details

• Internal ID: cece149b-5ed2-45b1-8bb7-81258223c3d6
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 5-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=C(C=C1)C(C=C)C=CC2=CC=C(C=C2)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C(C=C)/C=C\C2=CC=C(C=C2)O)O
• InChI: InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-18(21-2)17(20)12-15/h3-12,14,19-20H,1H2,2H3/b7-4-
• InChI Key: QGQNWQZNFRNVLW-DAXSKMNVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL471603

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.8516	85.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7805	78.05%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6674	66.74%
P-glycoprotein inhibitior	-	0.8239	82.39%
P-glycoprotein substrate	-	0.8365	83.65%
CYP3A4 substrate	-	0.5469	54.69%
CYP2C9 substrate	+	0.6031	60.31%
CYP2D6 substrate	-	0.6719	67.19%
CYP3A4 inhibition	-	0.6552	65.52%
CYP2C9 inhibition	+	0.6876	68.76%
CYP2C19 inhibition	+	0.8344	83.44%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	+	0.8152	81.52%
CYP2C8 inhibition	+	0.6365	63.65%
CYP inhibitory promiscuity	+	0.8016	80.16%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7431	74.31%
Carcinogenicity (trinary)	Non-required	0.5214	52.14%
Eye corrosion	-	0.9206	92.06%
Eye irritation	+	0.7415	74.15%
Skin irritation	-	0.5795	57.95%
Skin corrosion	-	0.7718	77.18%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6941	69.41%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	+	0.5133	51.33%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6369	63.69%
Acute Oral Toxicity (c)	III	0.7139	71.39%
Estrogen receptor binding	+	0.8012	80.12%
Androgen receptor binding	+	0.7194	71.94%
Thyroid receptor binding	+	0.6275	62.75%
Glucocorticoid receptor binding	+	0.7072	70.72%
Aromatase binding	+	0.8274	82.74%
PPAR gamma	+	0.7116	71.16%
Honey bee toxicity	-	0.7431	74.31%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.07%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3194	P02766	Transthyretin	94.08%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	92.62%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.06%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.72%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	91.21%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.93%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.28%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.77%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.98%	93.99%
CHEMBL4208	P20618	Proteasome component C5	86.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.25%	98.95%

Plants that contains it

• Asparagus cochinchinensis

Cross-Links

• PubChem: 21575014
• NPASS: NPC281298
• ChEMBL: CHEMBL471603