Diorcinol K

Details

• Internal ID: ab10905d-2ab1-4928-b5ee-1857883c8e12
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(3-hydroxy-5-methylphenoxy)-5-methyl-2,4-bis(3-methylbut-2-enyl)phenol
• InChI: InChI=1S/C24H30O3/c1-15(2)7-9-21-18(6)13-23(26)22(10-8-16(3)4)24(21)27-20-12-17(5)11-19(25)14-20/h7-8,11-14,25-26H,9-10H2,1-6H3
• InChI Key: AHGOROWMVKDFOH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₃
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6925	69.25%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8829	88.29%
OATP2B1 inhibitior	-	0.7072	70.72%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5347	53.47%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.9302	93.02%
CYP3A4 substrate	-	0.5186	51.86%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3530	35.30%
CYP3A4 inhibition	-	0.7113	71.13%
CYP2C9 inhibition	+	0.8344	83.44%
CYP2C19 inhibition	+	0.9417	94.17%
CYP2D6 inhibition	-	0.7621	76.21%
CYP1A2 inhibition	+	0.7450	74.50%
CYP2C8 inhibition	+	0.4476	44.76%
CYP inhibitory promiscuity	+	0.9287	92.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7329	73.29%
Carcinogenicity (trinary)	Non-required	0.7142	71.42%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.8770	87.70%
Skin irritation	-	0.8426	84.26%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5252	52.52%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7879	78.79%
Estrogen receptor binding	+	0.7418	74.18%
Androgen receptor binding	+	0.7616	76.16%
Thyroid receptor binding	+	0.6958	69.58%
Glucocorticoid receptor binding	+	0.7948	79.48%
Aromatase binding	+	0.6738	67.38%
PPAR gamma	+	0.8967	89.67%
Honey bee toxicity	-	0.7626	76.26%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.26%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.44%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.23%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.73%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.00%	92.68%
CHEMBL2581	P07339	Cathepsin D	90.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.19%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.82%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.97%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.48%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.35%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591683
• LOTUS: LTS0142210
• wikiData: Q103816111