Daldinol

Details

• Internal ID: 86a6bc86-0c82-495e-b750-7ad3693ef1b8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 4-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalen-1-ol
• InChI: InChI=1S/C22H18O4/c1-25-19-7-3-5-15-13(9-11-17(23)21(15)19)14-10-12-18(24)22-16(14)6-4-8-20(22)26-2/h3-12,23-24H,1-2H3
• InChI Key: PJIHOMLREDSYPG-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₄
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL2040594
• 4,4'-dihydroxy-5,5'-dimethoxy-1,1'-binaphthyl
• 4-(4-HYDROXY-5-METHOXYNAPHTHALEN-1-YL)-8-METHOXYNAPHTHALEN-1-OL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7585	75.85%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8066	80.66%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4768	47.68%
P-glycoprotein inhibitior	+	0.6415	64.15%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	+	0.5589	55.89%
CYP2C9 inhibition	+	0.6044	60.44%
CYP2C19 inhibition	+	0.6484	64.84%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	+	0.8888	88.88%
CYP2C8 inhibition	+	0.4804	48.04%
CYP inhibitory promiscuity	+	0.6778	67.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6886	68.86%
Carcinogenicity (trinary)	Non-required	0.4784	47.84%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.8903	89.03%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5132	51.32%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9359	93.59%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	+	0.8779	87.79%
Androgen receptor binding	+	0.7298	72.98%
Thyroid receptor binding	+	0.8070	80.70%
Glucocorticoid receptor binding	+	0.8304	83.04%
Aromatase binding	+	0.7425	74.25%
PPAR gamma	+	0.7421	74.21%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9366	93.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.95%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	90.72%	90.20%
CHEMBL1951	P21397	Monoamine oxidase A	90.71%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	86.80%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.67%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.58%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.30%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.57%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%
CHEMBL210	P07550	Beta-2 adrenergic receptor	80.54%	96.90%
CHEMBL2056	P21728	Dopamine D1 receptor	80.01%	91.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10020507
• LOTUS: LTS0017086
• wikiData: Q77568437