(3R)-6,8-dihydroxy-3-undecyl-3,4-dihydroisochromen-1-one

Details

• Internal ID: 73e2f350-e03f-4080-b6cd-74dd28082646
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-6,8-dihydroxy-3-undecyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-17-13-15-12-16(21)14-18(22)19(15)20(23)24-17/h12,14,17,21-22H,2-11,13H2,1H3/t17-/m1/s1
• InChI Key: GVCQCHAXJPRWFB-QGZVFWFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9399	93.99%
Caco-2	+	0.6737	67.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.5147	51.47%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6247	62.47%
P-glycoprotein inhibitior	-	0.7470	74.70%
P-glycoprotein substrate	-	0.7478	74.78%
CYP3A4 substrate	+	0.5246	52.46%
CYP2C9 substrate	+	0.6458	64.58%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	+	0.7389	73.89%
CYP2C9 inhibition	-	0.7750	77.50%
CYP2C19 inhibition	+	0.5053	50.53%
CYP2D6 inhibition	-	0.8434	84.34%
CYP1A2 inhibition	+	0.6527	65.27%
CYP2C8 inhibition	+	0.4549	45.49%
CYP inhibitory promiscuity	-	0.5942	59.42%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7332	73.32%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.5629	56.29%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.8935	89.35%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7427	74.27%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7874	78.74%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8177	81.77%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.5464	54.64%
Estrogen receptor binding	+	0.8224	82.24%
Androgen receptor binding	+	0.7906	79.06%
Thyroid receptor binding	+	0.7638	76.38%
Glucocorticoid receptor binding	+	0.6884	68.84%
Aromatase binding	-	0.6119	61.19%
PPAR gamma	+	0.8593	85.93%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8325	83.25%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.64%	94.73%
CHEMBL217	P14416	Dopamine D2 receptor	90.36%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.84%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.52%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.49%	96.12%
CHEMBL1951	P21397	Monoamine oxidase A	87.01%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.11%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.27%	95.89%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 11771980
• LOTUS: LTS0189847
• wikiData: Q105021053