Nyasol

Details

• Internal ID: 325381e5-1c60-4558-81e7-b1e349185f72
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 4-[(1E,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
• SMILES (Canonical): C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• SMILES (Isomeric): C=C[C@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• InChI: InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m1/s1
• InChI Key: VEAUNWQYYMXIRB-BOTMBNHJSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 96895-25-9
• 4-[(1E,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
• (R,E)-4,4'-(Penta-1,4-diene-1,3-diyl)diphenol
• LK6CH9D7UR
• 4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol
• (+)-hinokiresinol
• starbld0002260
• UNII-LK6CH9D7UR
• (7R)-trans-hinokiresinol
• (7R)-(E)-hinokiresinol
• CHEMBL199799
• 4,4'-[(1E,3R)-1,4-Pentadiene-1,3-diyl]bisphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8669	86.69%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.8835	88.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6862	68.62%
P-glycoprotein inhibitior	-	0.8951	89.51%
P-glycoprotein substrate	-	0.9527	95.27%
CYP3A4 substrate	-	0.6959	69.59%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.7053	70.53%
CYP3A4 inhibition	-	0.5088	50.88%
CYP2C9 inhibition	+	0.5187	51.87%
CYP2C19 inhibition	+	0.8004	80.04%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	+	0.7376	73.76%
CYP2C8 inhibition	-	0.7323	73.23%
CYP inhibitory promiscuity	+	0.7378	73.78%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5412	54.12%
Carcinogenicity (trinary)	Non-required	0.5528	55.28%
Eye corrosion	-	0.9058	90.58%
Eye irritation	+	0.9585	95.85%
Skin irritation	-	0.5574	55.74%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5492	54.92%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5884	58.84%
skin sensitisation	+	0.9649	96.49%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.7269	72.69%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.8241	82.41%
Thyroid receptor binding	+	0.6060	60.60%
Glucocorticoid receptor binding	+	0.7158	71.58%
Aromatase binding	+	0.8549	85.49%
PPAR gamma	+	0.8506	85.06%
Honey bee toxicity	-	0.6231	62.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	97.74%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.50%	91.49%
CHEMBL3194	P02766	Transthyretin	86.13%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.54%	93.10%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.43%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.41%	89.62%

Plants that contains it

• Anemarrhena asphodeloides
• Asparagus cochinchinensis

Cross-Links

• PubChem: 6438674
• NPASS: NPC132271