Diorcinol F

Details

• Internal ID: 585ca2b8-08fb-4dda-a88f-f7f6f59a1ca9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(3-hydroxy-2-methoxy-5-methylphenoxy)-5-methylbenzene-1,2-diol
• InChI: InChI=1S/C15H16O5/c1-8-4-10(16)14(18)12(6-8)20-13-7-9(2)5-11(17)15(13)19-3/h4-7,16-18H,1-3H3
• InChI Key: PXOGPYHSMNCNDD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	+	0.5061	50.61%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8167	81.67%
OATP2B1 inhibitior	-	0.7094	70.94%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4871	48.71%
P-glycoprotein inhibitior	-	0.8619	86.19%
P-glycoprotein substrate	-	0.9761	97.61%
CYP3A4 substrate	-	0.6125	61.25%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.6770	67.70%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.7724	77.24%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	+	0.6774	67.74%
CYP2C8 inhibition	-	0.5967	59.67%
CYP inhibitory promiscuity	-	0.5594	55.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5630	56.30%
Eye corrosion	-	0.9678	96.78%
Eye irritation	+	0.9358	93.58%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9072	90.72%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6718	67.18%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5425	54.25%
skin sensitisation	-	0.7992	79.92%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6959	69.59%
Acute Oral Toxicity (c)	III	0.6921	69.21%
Estrogen receptor binding	+	0.6984	69.84%
Androgen receptor binding	+	0.5270	52.70%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8019	80.19%
Aromatase binding	+	0.6938	69.38%
PPAR gamma	+	0.7267	72.67%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9588	95.88%

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	96.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.81%	94.00%
CHEMBL3194	P02766	Transthyretin	86.47%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.39%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587783
• LOTUS: LTS0227441
• wikiData: Q77573908