9-acetyldiorcinol B

Details

• Internal ID: 9e1bd09d-f10e-45d1-b676-7da0a6e5e0a6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: [(2S)-3-hydroxy-1-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutan-2-yl] acetate
• InChI: InChI=1S/C21H26O6/c1-12-6-15(23)9-17(7-12)27-19-10-16(24)8-13(2)18(19)11-20(21(4,5)25)26-14(3)22/h6-10,20,23-25H,11H2,1-5H3/t20-/m0/s1
• InChI Key: NTAFGSZVOYFBDV-FQEVSTJZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.7044	70.44%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8956	89.56%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.8245	82.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8389	83.89%
P-glycoprotein inhibitior	-	0.4936	49.36%
P-glycoprotein substrate	-	0.8400	84.00%
CYP3A4 substrate	+	0.5491	54.91%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8284	82.84%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	-	0.5602	56.02%
CYP2C19 inhibition	-	0.7301	73.01%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.6274	62.74%
CYP2C8 inhibition	+	0.5693	56.93%
CYP inhibitory promiscuity	-	0.7902	79.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.6414	64.14%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.6062	60.62%
Skin irritation	-	0.8165	81.65%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7077	70.77%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6441	64.41%
skin sensitisation	-	0.7210	72.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6475	64.75%
Acute Oral Toxicity (c)	III	0.8301	83.01%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.5749	57.49%
Thyroid receptor binding	+	0.6020	60.20%
Glucocorticoid receptor binding	+	0.8016	80.16%
Aromatase binding	+	0.5554	55.54%
PPAR gamma	+	0.7993	79.93%
Honey bee toxicity	-	0.6892	68.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.52%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	93.21%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.74%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.45%	92.68%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.24%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.95%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.13%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.73%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	80.59%	93.18%
CHEMBL4208	P20618	Proteasome component C5	80.23%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584153
• LOTUS: LTS0129835
• wikiData: Q77280269